2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane

C17H16ClF4NO2 — CID 164542218

IUPAC2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10ClF4NO2.C2H6/c1-6-12(7-2-3-11(17)10(16)4-7)9(15(18,19)20)5-8(13(6)21)14(22)23;1-2/h2-5H,21H2,1H3,(H,22,23);1-2H3
InChIKeyJJONHDNWZXQTBZ-UHFFFAOYSA-N
MW377.77 g/mol
LogP5.78
Rot. Bonds2

About 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane

2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane (PubChem CID 164542218) has the molecular formula C17H16ClF4NO2 and a molecular weight of 377.77 g/mol. Its IUPAC name is 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane.

Molecular Properties

Compound Name2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
PubChem CID164542218
Molecular FormulaC17H16ClF4NO2
Molecular Weight377.77 g/mol
Exact Mass377.08
IUPAC Name2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10ClF4NO2.C2H6/c1-6-12(7-2-3-11(17)10(16)4-7)9(15(18,19)20)5-8(13(6)21)14(22)23;1-2/h2-5H,21H2,1H3,(H,22,23);1-2H3
InChIKeyJJONHDNWZXQTBZ-UHFFFAOYSA-N
XLogP5.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.77
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 156797681
5-(3-chloro-4-fluorophenyl)-2,4-dimethylbenzoic acid
CID 107515684
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
4-(3-chloro-5-fluorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333287
2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
CID 23005098
2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
CID 172915375
2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid
CID 156507428
2-(3-chloro-4-fluorophenyl)benzene-1,3-dicarboxamide
CID 152528464
4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-methylbenzamide
CID 144695851
4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228331
4-(2,5-dichlorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333223
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
CID 90391240

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The IUPAC name of 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane (CID 164542218) is 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane.
What is the SMILES notation for 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The canonical SMILES for 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane is CC.Cc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The InChIKey is JJONHDNWZXQTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4NO2.C2H6/c1-6-12(7-2-3-11(17)10(16)4-7)9(15(18,19)20)5-8(13(6)21)14(22)23;1-2/h2-5H,21H2,1H3,(H,22,23);1-2H3.
What are the key properties of 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane has a molecular weight of 377.77 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane is sourced from PubChem (CID 164542218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).