2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid

C22H16Cl2F3NO2 — CID 22269874

IUPAC2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)cccc1C(F)(F)F
InChIInChI=1S/C22H16Cl2F3NO2/c23-17-11-8-14(12-18(17)24)5-4-13-6-9-15(10-7-13)28-19-3-1-2-16(22(25,26)27)20(19)21(29)30/h1-3,6-12,28H,4-5H2,(H,29,30)
InChIKeyFMUXMGOMUFSCOU-UHFFFAOYSA-N
MW454.28 g/mol
LogP7.24
Rot. Bonds6

About 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid

2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid (PubChem CID 22269874) 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]-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid
PubChem CID22269874
Molecular FormulaC22H16Cl2F3NO2
Molecular Weight454.28 g/mol
Exact Mass453.05
IUPAC Name2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)cccc1C(F)(F)F
InChIInChI=1S/C22H16Cl2F3NO2/c23-17-11-8-14(12-18(17)24)5-4-13-6-9-15(10-7-13)28-19-3-1-2-16(22(25,26)27)20(19)21(29)30/h1-3,6-12,28H,4-5H2,(H,29,30)
InChIKeyFMUXMGOMUFSCOU-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid (CID 22269874) is 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid is O=C(O)c1c(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)cccc1C(F)(F)F.
What is the InChIKey of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid?
The InChIKey is FMUXMGOMUFSCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO2/c23-17-11-8-14(12-18(17)24)5-4-13-6-9-15(10-7-13)28-19-3-1-2-16(22(25,26)27)20(19)21(29)30/h1-3,6-12,28H,4-5H2,(H,29,30).
What are the key properties of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid?
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-6-(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]-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22269874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).