4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid

C20H14ClF7O2 — CID 130236283

IUPAC4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(/C=C(\F)c2ccc(C(=O)O)c(C(F)(F)F)c2)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C20H14ClF7O2/c1-9-5-12(6-10(2)17(9)21)14(19(23,24)25)8-16(22)11-3-4-13(18(29)30)15(7-11)20(26,27)28/h3-8,14H,1-2H3,(H,29,30)/b16-8-
InChIKeyHOSWPVAIXDHTOU-PXNMLYILSA-N
MW454.77 g/mol
LogP7.33
Rot. Bonds4

About 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid

4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 130236283) has the molecular formula C20H14ClF7O2 and a molecular weight of 454.77 g/mol. Its IUPAC name is 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
PubChem CID130236283
Molecular FormulaC20H14ClF7O2
Molecular Weight454.77 g/mol
Exact Mass454.06
IUPAC Name4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(/C=C(\F)c2ccc(C(=O)O)c(C(F)(F)F)c2)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C20H14ClF7O2/c1-9-5-12(6-10(2)17(9)21)14(19(23,24)25)8-16(22)11-3-4-13(18(29)30)15(7-11)20(26,27)28/h3-8,14H,1-2H3,(H,29,30)/b16-8-
InChIKeyHOSWPVAIXDHTOU-PXNMLYILSA-N
XLogP7.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 135341432
4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236224
4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130237188
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
CID 130238268
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237456
1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 130290477
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 130236206
1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
CID 158790677
N-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzamide
CID 130238223
N'-(4-fluoro-2-methylphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341422
1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 130291799

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (CID 130236283) is 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is Cc1cc(C(/C=C(\F)c2ccc(C(=O)O)c(C(F)(F)F)c2)C(F)(F)F)cc(C)c1Cl.
What is the InChIKey of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is HOSWPVAIXDHTOU-PXNMLYILSA-N. The full InChI is InChI=1S/C20H14ClF7O2/c1-9-5-12(6-10(2)17(9)21)14(19(23,24)25)8-16(22)11-3-4-13(18(29)30)15(7-11)20(26,27)28/h3-8,14H,1-2H3,(H,29,30)/b16-8-.
What are the key properties of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 454.77 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 130236283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).