dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride

C70H79AlCl6F12N4O10 — CID 159502008

IUPACdichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride
SMILESC.C.C.CCOC(=O)c1cc(C(=O)Cc2cccc(C(F)(F)F)c2)c(C)[nH]1.CCOC(=O)c1cc(CCc2cccc(C(F)(F)F)c2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CCc1cccc(C(F)(F)F)c1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3.C17H18F3NO2.C15H14F3NO2.C9H6ClF3O.C8H11NO2.CH2Cl2.3CH4.Al.3ClH/c1-3-24-16(23)14-9-13(10(2)21-14)15(22)8-11-5-4-6-12(7-11)17(18,19)20;1-3-23-16(22)15-10-13(11(2)21-15)8-7-12-5-4-6-14(9-12)17(18,19)20;1-9-11(8-13(19-9)14(20)21)6-5-10-3-2-4-12(7-10)15(16,17)18;10-8(14)5-6-2-1-3-7(4-6)9(11,12)13;1-3-11-8(10)7-5-4-6(2)9-7;2-1-3;;;;;;;/h4-7,9,21H,3,8H2,1-2H3;4-6,9-10,21H,3,7-8H2,1-2H3;2-4,7-8,19H,5-6H2,1H3,(H,20,21);1-4H,5H2;4-5,9H,3H2,1-2H3;1H2;3*1H4;;3*1H/q;;;;;;;;;+3;;;/p-3
InChIKeyLZMVSQNTSRPNTB-UHFFFAOYSA-K
MW1604.10 g/mol
LogP21.60
Rot. Bonds18

About dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride

dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride (PubChem CID 159502008) has the molecular formula C70H79AlCl6F12N4O10 and a molecular weight of 1604.10 g/mol. Its IUPAC name is dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride.

Molecular Properties

Compound Namedichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride
PubChem CID159502008
Molecular FormulaC70H79AlCl6F12N4O10
Molecular Weight1604.10 g/mol
Exact Mass1600.36
IUPAC Namedichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride
SMILESC.C.C.CCOC(=O)c1cc(C(=O)Cc2cccc(C(F)(F)F)c2)c(C)[nH]1.CCOC(=O)c1cc(CCc2cccc(C(F)(F)F)c2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CCc1cccc(C(F)(F)F)c1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3.C17H18F3NO2.C15H14F3NO2.C9H6ClF3O.C8H11NO2.CH2Cl2.3CH4.Al.3ClH/c1-3-24-16(23)14-9-13(10(2)21-14)15(22)8-11-5-4-6-12(7-11)17(18,19)20;1-3-23-16(22)15-10-13(11(2)21-15)8-7-12-5-4-6-14(9-12)17(18,19)20;1-9-11(8-13(19-9)14(20)21)6-5-10-3-2-4-12(7-10)15(16,17)18;10-8(14)5-6-2-1-3-7(4-6)9(11,12)13;1-3-11-8(10)7-5-4-6(2)9-7;2-1-3;;;;;;;/h4-7,9,21H,3,8H2,1-2H3;4-6,9-10,21H,3,7-8H2,1-2H3;2-4,7-8,19H,5-6H2,1H3,(H,20,21);1-4H,5H2;4-5,9H,3H2,1-2H3;1H2;3*1H4;;3*1H/q;;;;;;;;;+3;;;/p-3
InChIKeyLZMVSQNTSRPNTB-UHFFFAOYSA-K
XLogP21.60
TPSA213.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001604.10
LogP ≤ 521.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride with MolForge

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Related Compounds

dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 157266699
dichloromethane;ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 158891740
ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 159322737
dichloromethane;ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 159812576
ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 159838609
ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;5-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 160060978
ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 160167544
dichloromethane;ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 162251777
2-(2,4-dichlorophenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
CID 157182283
sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane
CID 157187775
ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride
CID 157348372
dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane
CID 157448619

Frequently Asked Questions

What is the IUPAC name of dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride?
The IUPAC name of dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride (CID 159502008) is dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride.
What is the SMILES notation for dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride?
The canonical SMILES for dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride is C.C.C.CCOC(=O)c1cc(C(=O)Cc2cccc(C(F)(F)F)c2)c(C)[nH]1.CCOC(=O)c1cc(CCc2cccc(C(F)(F)F)c2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CCc1cccc(C(F)(F)F)c1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride?
The InChIKey is LZMVSQNTSRPNTB-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H16F3NO3.C17H18F3NO2.C15H14F3NO2.C9H6ClF3O.C8H11NO2.CH2Cl2.3CH4.Al.3ClH/c1-3-24-16(23)14-9-13(10(2)21-14)15(22)8-11-5-4-6-12(7-11)17(18,19)20;1-3-23-16(22)15-10-13(11(2)21-15)8-7-12-5-4-6-14(9-12)17(18,19)20;1-9-11(8-13(19-9)14(20)21)6-5-10-3-2-4-12(7-10)15(16,17)18;10-8(14)5-6-2-1-3-7(4-6)9(11,12)13;1-3-11-8(10)7-5-4-6(2)9-7;2-1-3;;;;;;;/h4-7,9,21H,3,8H2,1-2H3;4-6,9-10,21H,3,7-8H2,1-2H3;2-4,7-8,19H,5-6H2,1H3,(H,20,21);1-4H,5H2;4-5,9H,3H2,1-2H3;1H2;3*1H4;;3*1H/q;;;;;;;;;+3;;;/p-3.
What are the key properties of dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride?
dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride has a molecular weight of 1604.10 g/mol, XLogP of 21.60, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;5-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride is sourced from PubChem (CID 159502008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).