ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate

C18H19F4NO2 — CID 156797681

IUPACethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
SMILESCC.COC(=O)c1cc(C(F)(F)F)c(-c2ccc(F)cc2)c(C)c1N
InChIInChI=1S/C16H13F4NO2.C2H6/c1-8-13(9-3-5-10(17)6-4-9)12(16(18,19)20)7-11(14(8)21)15(22)23-2;1-2/h3-7H,21H2,1-2H3;1-2H3
InChIKeyPMXNGGLBDSUGNO-UHFFFAOYSA-N
MW357.35 g/mol
LogP5.21
Rot. Bonds2

About ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate

ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate (PubChem CID 156797681) has the molecular formula C18H19F4NO2 and a molecular weight of 357.35 g/mol. Its IUPAC name is ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
PubChem CID156797681
Molecular FormulaC18H19F4NO2
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Nameethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
SMILESCC.COC(=O)c1cc(C(F)(F)F)c(-c2ccc(F)cc2)c(C)c1N
InChIInChI=1S/C16H13F4NO2.C2H6/c1-8-13(9-3-5-10(17)6-4-9)12(16(18,19)20)7-11(14(8)21)15(22)23-2;1-2/h3-7H,21H2,1-2H3;1-2H3
InChIKeyPMXNGGLBDSUGNO-UHFFFAOYSA-N
XLogP5.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.35
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate
CID 156797704
ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 164541577
2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
CID 164542218
methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate
CID 163227163
methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate
CID 156507358
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate (CID 156797681) is ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate is CC.COC(=O)c1cc(C(F)(F)F)c(-c2ccc(F)cc2)c(C)c1N.
What is the InChIKey of ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is PMXNGGLBDSUGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO2.C2H6/c1-8-13(9-3-5-10(17)6-4-9)12(16(18,19)20)7-11(14(8)21)15(22)23-2;1-2/h3-7H,21H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate?
ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 357.35 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 156797681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).