2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate

C97H96BrF24N7O12 — CID 164984394

IUPAC2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESC=Cc1cc(C(F)(F)F)ccc1C(=O)N(C)OC.C=Cc1cc(C(F)(F)F)ccc1C(=O)O.C=Cc1cc(C(F)(F)F)ccc1C(C)=O.C=Cc1cc(C(F)(F)F)ccc1C(C)N.CCc1cc(C(F)(F)F)ccc1C(C)N.CCc1cc(C(F)(F)F)ccc1C(C)N=C=O.CCc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C.O=C(O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C22H26F3N3O4.C12H12F3NO2.C12H12F3NO.C11H14F3N.C11H12F3N.C11H9F3O.C10H7F3O2.C8H4BrF3O2/c1-5-15-11-16(22(23,24)25)7-8-17(15)14(4)28-21(30)32-18(20(29)31-13(2)3)12-19-26-9-6-10-27-19;1-4-8-7-9(12(13,14)15)5-6-10(8)11(17)16(2)18-3;1-3-9-6-10(12(13,14)15)4-5-11(9)8(2)16-7-17;3*1-3-8-6-9(11(12,13)14)4-5-10(8)7(2)15;1-2-6-5-7(10(11,12)13)3-4-8(6)9(14)15;9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h6-11,13-14,18H,5,12H2,1-4H3,(H,28,30);4-7H,1H2,2-3H3;4-6,8H,3H2,1-2H3;4-7H,3,15H2,1-2H3;3-7H,1,15H2,2H3;3-6H,1H2,2H3;2-5H,1H2,(H,14,15);1-3H,(H,13,14)
InChIKeyFYHJWPGEVWZIAB-UHFFFAOYSA-N
MW2087.73 g/mol
LogP27.47
Rot. Bonds23

About 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate

2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate (PubChem CID 164984394) has the molecular formula C97H96BrF24N7O12 and a molecular weight of 2087.73 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate.

Molecular Properties

Compound Name2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
PubChem CID164984394
Molecular FormulaC97H96BrF24N7O12
Molecular Weight2087.73 g/mol
Exact Mass2085.59
IUPAC Name2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESC=Cc1cc(C(F)(F)F)ccc1C(=O)N(C)OC.C=Cc1cc(C(F)(F)F)ccc1C(=O)O.C=Cc1cc(C(F)(F)F)ccc1C(C)=O.C=Cc1cc(C(F)(F)F)ccc1C(C)N.CCc1cc(C(F)(F)F)ccc1C(C)N.CCc1cc(C(F)(F)F)ccc1C(C)N=C=O.CCc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C.O=C(O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C22H26F3N3O4.C12H12F3NO2.C12H12F3NO.C11H14F3N.C11H12F3N.C11H9F3O.C10H7F3O2.C8H4BrF3O2/c1-5-15-11-16(22(23,24)25)7-8-17(15)14(4)28-21(30)32-18(20(29)31-13(2)3)12-19-26-9-6-10-27-19;1-4-8-7-9(12(13,14)15)5-6-10(8)11(17)16(2)18-3;1-3-9-6-10(12(13,14)15)4-5-11(9)8(2)16-7-17;3*1-3-8-6-9(11(12,13)14)4-5-10(8)7(2)15;1-2-6-5-7(10(11,12)13)3-4-8(6)9(14)15;9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h6-11,13-14,18H,5,12H2,1-4H3,(H,28,30);4-7H,1H2,2-3H3;4-6,8H,3H2,1-2H3;4-7H,3,15H2,1-2H3;3-7H,1,15H2,2H3;3-6H,1H2,2H3;2-5H,1H2,(H,14,15);1-3H,(H,13,14)
InChIKeyFYHJWPGEVWZIAB-UHFFFAOYSA-N
XLogP27.47
TPSA293.09 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002087.73
LogP ≤ 527.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The IUPAC name of 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate (CID 164984394) is 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate.
What is the SMILES notation for 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The canonical SMILES for 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate is C=Cc1cc(C(F)(F)F)ccc1C(=O)N(C)OC.C=Cc1cc(C(F)(F)F)ccc1C(=O)O.C=Cc1cc(C(F)(F)F)ccc1C(C)=O.C=Cc1cc(C(F)(F)F)ccc1C(C)N.CCc1cc(C(F)(F)F)ccc1C(C)N.CCc1cc(C(F)(F)F)ccc1C(C)N=C=O.CCc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C.O=C(O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The InChIKey is FYHJWPGEVWZIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4.C12H12F3NO2.C12H12F3NO.C11H14F3N.C11H12F3N.C11H9F3O.C10H7F3O2.C8H4BrF3O2/c1-5-15-11-16(22(23,24)25)7-8-17(15)14(4)28-21(30)32-18(20(29)31-13(2)3)12-19-26-9-6-10-27-19;1-4-8-7-9(12(13,14)15)5-6-10(8)11(17)16(2)18-3;1-3-9-6-10(12(13,14)15)4-5-11(9)8(2)16-7-17;3*1-3-8-6-9(11(12,13)14)4-5-10(8)7(2)15;1-2-6-5-7(10(11,12)13)3-4-8(6)9(14)15;9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h6-11,13-14,18H,5,12H2,1-4H3,(H,28,30);4-7H,1H2,2-3H3;4-6,8H,3H2,1-2H3;4-7H,3,15H2,1-2H3;3-7H,1,15H2,2H3;3-6H,1H2,2H3;2-5H,1H2,(H,14,15);1-3H,(H,13,14).
What are the key properties of 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate has a molecular weight of 2087.73 g/mol, XLogP of 27.47, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trifluoromethyl)benzoic acid;2-ethenyl-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-ethenyl-4-(trifluoromethyl)benzoic acid;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanamine;1-[2-ethenyl-4-(trifluoromethyl)phenyl]ethanone;2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene;1-[2-ethyl-4-(trifluoromethyl)phenyl]ethanamine;propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 164984394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).