2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene

C25H27F5 — CID 19695183

IUPAC2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
SMILESFCC/C=C/C1CCC(CCc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H27F5/c26-16-2-1-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-15-23(24(27)17-22)25(28,29)30/h1,3,10-15,17-19H,2,4-9,16H2/b3-1+
InChIKeyHQIKISMHCMCUPY-HNQUOIGGSA-N
MW422.48 g/mol
LogP8.17
Rot. Bonds7

About 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene

2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene (PubChem CID 19695183) has the molecular formula C25H27F5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
PubChem CID19695183
Molecular FormulaC25H27F5
Molecular Weight422.48 g/mol
Exact Mass422.20
IUPAC Name2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
SMILESFCC/C=C/C1CCC(CCc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H27F5/c26-16-2-1-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-15-23(24(27)17-22)25(28,29)30/h1,3,10-15,17-19H,2,4-9,16H2/b3-1+
InChIKeyHQIKISMHCMCUPY-HNQUOIGGSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[2-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 19695475
1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 19695329
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 20654453
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
CID 19695389
2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19695462
2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54406260
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
1-[2-[4-(7-fluorohept-4-enyl)cyclohexyl]ethyl]-4-(4-methylphenyl)benzene
CID 54557807

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene (CID 19695183) is 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene is FCC/C=C/C1CCC(CCc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene?
The InChIKey is HQIKISMHCMCUPY-HNQUOIGGSA-N. The full InChI is InChI=1S/C25H27F5/c26-16-2-1-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-15-23(24(27)17-22)25(28,29)30/h1,3,10-15,17-19H,2,4-9,16H2/b3-1+.
What are the key properties of 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene?
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene has a molecular weight of 422.48 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 19695183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).