1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene

C22H21F5 — CID 70820945

IUPAC1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
SMILESC/C=C/C1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H21F5/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(23)21(20(24)13-18)22(25,26)27/h2-3,8-15H,4-7H2,1H3/b3-2+
InChIKeyLAOLLZDJIXXGKF-NSCUHMNNSA-N
MW380.40 g/mol
LogP7.50
Rot. Bonds3

About 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene

1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene (PubChem CID 70820945) has the molecular formula C22H21F5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
PubChem CID70820945
Molecular FormulaC22H21F5
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
SMILESC/C=C/C1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H21F5/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(23)21(20(24)13-18)22(25,26)27/h2-3,8-15H,4-7H2,1H3/b3-2+
InChIKeyLAOLLZDJIXXGKF-NSCUHMNNSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 57.50
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-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 19095005
5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 15509288
2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870155
[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate
CID 123681003
1-[4-(3-fluoropropyl)cyclohexyl]-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 67676134
1,3-difluoro-5-[2-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl]-2-(trifluoromethyl)benzene
CID 162555993
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54486923
1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 118858924
1,2-difluoro-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]phenyl]benzene
CID 19798866
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102
1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 163936290
5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-1,3-difluoro-2-methylbenzene
CID 134236125

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene (CID 70820945) is 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene is C/C=C/C1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is LAOLLZDJIXXGKF-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H21F5/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(23)21(20(24)13-18)22(25,26)27/h2-3,8-15H,4-7H2,1H3/b3-2+.
What are the key properties of 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 380.40 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 70820945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).