2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid

C22H16Cl2F3NO2 — CID 22269734

IUPAC2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H16Cl2F3NO2/c23-18-10-5-14(11-19(18)24)2-1-13-3-7-16(8-4-13)28-20-12-15(22(25,26)27)6-9-17(20)21(29)30/h3-12,28H,1-2H2,(H,29,30)
InChIKeyCTVARXFAKKYFLG-UHFFFAOYSA-N
MW454.28 g/mol
LogP7.24
Rot. Bonds6

About 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid

2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid (PubChem CID 22269734) has the molecular formula C22H16Cl2F3NO2 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid
PubChem CID22269734
Molecular FormulaC22H16Cl2F3NO2
Molecular Weight454.28 g/mol
Exact Mass453.05
IUPAC Name2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H16Cl2F3NO2/c23-18-10-5-14(11-19(18)24)2-1-13-3-7-16(8-4-13)28-20-12-15(22(25,26)27)6-9-17(20)21(29)30/h3-12,28H,1-2H2,(H,29,30)
InChIKeyCTVARXFAKKYFLG-UHFFFAOYSA-N
XLogP7.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid (CID 22269734) is 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid?
The InChIKey is CTVARXFAKKYFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO2/c23-18-10-5-14(11-19(18)24)2-1-13-3-7-16(8-4-13)28-20-12-15(22(25,26)27)6-9-17(20)21(29)30/h3-12,28H,1-2H2,(H,29,30).
What are the key properties of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid?
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid has a molecular weight of 454.28 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22269734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).