4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile

C19H8Cl2F7NO — CID 135348272

IUPAC4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(/C(F)=C/[C@@H](c2cc(Cl)c(Cl)c(C=O)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H8Cl2F7NO/c20-15-5-11(3-12(8-30)17(15)21)14(19(26,27)28)6-16(22)9-1-2-10(7-29)13(4-9)18(23,24)25/h1-6,8,14H/b16-6-/t14-/m0/s1
InChIKeyBEOQDOTWBJAONY-CWSGUEHPSA-N
MW470.17 g/mol
LogP7.35
Rot. Bonds4

About 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile

4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 135348272) has the molecular formula C19H8Cl2F7NO and a molecular weight of 470.17 g/mol. Its IUPAC name is 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile
PubChem CID135348272
Molecular FormulaC19H8Cl2F7NO
Molecular Weight470.17 g/mol
Exact Mass468.99
IUPAC Name4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(/C(F)=C/[C@@H](c2cc(Cl)c(Cl)c(C=O)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H8Cl2F7NO/c20-15-5-11(3-12(8-30)17(15)21)14(19(26,27)28)6-16(22)9-1-2-10(7-29)13(4-9)18(23,24)25/h1-6,8,14H/b16-6-/t14-/m0/s1
InChIKeyBEOQDOTWBJAONY-CWSGUEHPSA-N
XLogP7.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.17
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde
CID 130292396
N'-(4-cyanophenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341496
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
4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 135341432
N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide
CID 135341333
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-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 135341545
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236283
4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide
CID 135341669
2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid
CID 130236889
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
CID 130238196

Frequently Asked Questions

What is the IUPAC name of 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile (CID 135348272) is 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(/C(F)=C/[C@@H](c2cc(Cl)c(Cl)c(C=O)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BEOQDOTWBJAONY-CWSGUEHPSA-N. The full InChI is InChI=1S/C19H8Cl2F7NO/c20-15-5-11(3-12(8-30)17(15)21)14(19(26,27)28)6-16(22)9-1-2-10(7-29)13(4-9)18(23,24)25/h1-6,8,14H/b16-6-/t14-/m0/s1.
What are the key properties of 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile?
4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 470.17 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 135348272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).