1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene

C22H20F6 — CID 166669103

IUPAC1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene
SMILESC=C(C)c1ccc(/C(F)=C/C(c2ccc(F)c(C)c2)C(F)(F)F)cc1C(C)F
InChIInChI=1S/C22H20F6/c1-12(2)17-7-5-16(10-18(17)14(4)23)21(25)11-19(22(26,27)28)15-6-8-20(24)13(3)9-15/h5-11,14,19H,1H2,2-4H3/b21-11-
InChIKeyNZVZENGQMUJRTK-NHDPSOOVSA-N
MW398.39 g/mol
LogP7.85
Rot. Bonds5

About 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene

1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene (PubChem CID 166669103) has the molecular formula C22H20F6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene
PubChem CID166669103
Molecular FormulaC22H20F6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene
SMILESC=C(C)c1ccc(/C(F)=C/C(c2ccc(F)c(C)c2)C(F)(F)F)cc1C(C)F
InChIInChI=1S/C22H20F6/c1-12(2)17-7-5-16(10-18(17)14(4)23)21(25)11-19(22(26,27)28)15-6-8-20(24)13(3)9-15/h5-11,14,19H,1H2,2-4H3/b21-11-
InChIKeyNZVZENGQMUJRTK-NHDPSOOVSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene
CID 130289020
1-chloro-2-fluoro-4-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 130290937
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
1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene
CID 130291666
(3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione
CID 159857546
2-(1,1-difluoroethyl)-1-ethenyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(4-fluorophenyl)but-1-enyl]benzene
CID 130291763
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
1-[1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethenyl]-1-(3,6-dichloropyridazin-4-yl)hydrazine
CID 142445992
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
1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol
CID 146716301
4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130237188

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene?
The IUPAC name of 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene (CID 166669103) is 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene.
What is the SMILES notation for 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene?
The canonical SMILES for 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene is C=C(C)c1ccc(/C(F)=C/C(c2ccc(F)c(C)c2)C(F)(F)F)cc1C(C)F.
What is the InChIKey of 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene?
The InChIKey is NZVZENGQMUJRTK-NHDPSOOVSA-N. The full InChI is InChI=1S/C22H20F6/c1-12(2)17-7-5-16(10-18(17)14(4)23)21(25)11-19(22(26,27)28)15-6-8-20(24)13(3)9-15/h5-11,14,19H,1H2,2-4H3/b21-11-.
What are the key properties of 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene?
1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene has a molecular weight of 398.39 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-prop-1-en-2-ylphenyl]but-3-en-2-yl]benzene is sourced from PubChem (CID 166669103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).