4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid

C19H16ClF3O2 — CID 134217404

IUPAC4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
SMILESCc1ccc(C(/C=C/c2ccc(C(=O)O)c(C)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3O2/c1-11-3-6-14(10-17(11)20)16(19(21,22)23)8-5-13-4-7-15(18(24)25)12(2)9-13/h3-10,16H,1-2H3,(H,24,25)/b8-5+
InChIKeyCJILNZQBWIZQGX-VMPITWQZSA-N
MW368.78 g/mol
LogP6.01
Rot. Bonds4

About 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid

4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid (PubChem CID 134217404) has the molecular formula C19H16ClF3O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
PubChem CID134217404
Molecular FormulaC19H16ClF3O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Name4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
SMILESCc1ccc(C(/C=C/c2ccc(C(=O)O)c(C)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3O2/c1-11-3-6-14(10-17(11)20)16(19(21,22)23)8-5-13-4-7-15(18(24)25)12(2)9-13/h3-10,16H,1-2H3,(H,24,25)/b8-5+
InChIKeyCJILNZQBWIZQGX-VMPITWQZSA-N
XLogP6.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.78
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
CID 144677598
CID 144677598
N-[[4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217806
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 90216471
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236643
N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227138
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid (CID 134217404) is 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid is Cc1ccc(C(/C=C/c2ccc(C(=O)O)c(C)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The InChIKey is CJILNZQBWIZQGX-VMPITWQZSA-N. The full InChI is InChI=1S/C19H16ClF3O2/c1-11-3-6-14(10-17(11)20)16(19(21,22)23)8-5-13-4-7-15(18(24)25)12(2)9-13/h3-10,16H,1-2H3,(H,24,25)/b8-5+.
What are the key properties of 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid has a molecular weight of 368.78 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid is sourced from PubChem (CID 134217404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).