1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

C19H11ClF8O — CID 130290477

IUPAC1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(/C(F)=C/C(c2cc(F)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H11ClF8O/c1-9(29)14-3-2-10(6-16(14)19(26,27)28)17(22)8-15(18(23,24)25)11-4-12(20)7-13(21)5-11/h2-8,15H,1H3/b17-8-
InChIKeyCJDQBDTVHRSHES-IUXPMGMMSA-N
MW442.73 g/mol
LogP7.36
Rot. Bonds4

About 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 130290477) has the molecular formula C19H11ClF8O and a molecular weight of 442.73 g/mol. Its IUPAC name is 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
PubChem CID130290477
Molecular FormulaC19H11ClF8O
Molecular Weight442.73 g/mol
Exact Mass442.04
IUPAC Name1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(/C(F)=C/C(c2cc(F)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H11ClF8O/c1-9(29)14-3-2-10(6-16(14)19(26,27)28)17(22)8-15(18(23,24)25)11-4-12(20)7-13(21)5-11/h2-8,15H,1H3/b17-8-
InChIKeyCJDQBDTVHRSHES-IUXPMGMMSA-N
XLogP7.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130237188
1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone
CID 130289487
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236283
4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236224
4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide
CID 130237406
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
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
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-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
(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'-(4-fluoro-2-methylphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341422
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 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (CID 130290477) is 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(/C(F)=C/C(c2cc(F)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CJDQBDTVHRSHES-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H11ClF8O/c1-9(29)14-3-2-10(6-16(14)19(26,27)28)17(22)8-15(18(23,24)25)11-4-12(20)7-13(21)5-11/h2-8,15H,1H3/b17-8-.
What are the key properties of 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?
1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 442.73 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 130290477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).