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

C20H12ClF9O2 — CID 130237188

IUPAC4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESCC(F)(F)c1cc(Cl)cc(C(/C=C(\F)c2ccc(C(=O)O)c(C(F)(F)F)c2)C(F)(F)F)c1
InChIInChI=1S/C20H12ClF9O2/c1-18(23,24)11-4-10(5-12(21)7-11)14(19(25,26)27)8-16(22)9-2-3-13(17(31)32)15(6-9)20(28,29)30/h2-8,14H,1H3,(H,31,32)/b16-8-
InChIKeyTXTBBWSYUIMTDU-PXNMLYILSA-N
MW490.75 g/mol
LogP7.83
Rot. Bonds5

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

4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 130237188) has the molecular formula C20H12ClF9O2 and a molecular weight of 490.75 g/mol. Its IUPAC name is 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
PubChem CID130237188
Molecular FormulaC20H12ClF9O2
Molecular Weight490.75 g/mol
Exact Mass490.04
IUPAC Name4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESCC(F)(F)c1cc(Cl)cc(C(/C=C(\F)c2ccc(C(=O)O)c(C(F)(F)F)c2)C(F)(F)F)c1
InChIInChI=1S/C20H12ClF9O2/c1-18(23,24)11-4-10(5-12(21)7-11)14(19(25,26)27)8-16(22)9-2-3-13(17(31)32)15(6-9)20(28,29)30/h2-8,14H,1H3,(H,31,32)/b16-8-
InChIKeyTXTBBWSYUIMTDU-PXNMLYILSA-N
XLogP7.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236283
1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 130290477
4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236224
4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 135341432
4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide
CID 130237406
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene
CID 130291666
1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone
CID 130289487
4-[(Z)-3-[3-chloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237102
1-[4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
CID 161018619
(3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one
CID 160812351
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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (CID 130237188) is 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is CC(F)(F)c1cc(Cl)cc(C(/C=C(\F)c2ccc(C(=O)O)c(C(F)(F)F)c2)C(F)(F)F)c1.
What is the InChIKey of 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is TXTBBWSYUIMTDU-PXNMLYILSA-N. The full InChI is InChI=1S/C20H12ClF9O2/c1-18(23,24)11-4-10(5-12(21)7-11)14(19(25,26)27)8-16(22)9-2-3-13(17(31)32)15(6-9)20(28,29)30/h2-8,14H,1H3,(H,31,32)/b16-8-.
What are the key properties of 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 490.75 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 130237188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).