2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene

C30H34F4O — CID 59955037

IUPAC2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene
SMILESCC=Cc1ccc(/C=C/C2CCC(C3CCC(c4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H34F4O/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-29(28(31)20-27)35-30(32,33)34/h2-9,18-20,23-26H,10-17H2,1H3/b3-2?,9-8+
InChIKeyPQZCTOVMNHEMSJ-QGNMHXTJSA-N
MW486.59 g/mol
LogP9.55
Rot. Bonds6

About 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene (PubChem CID 59955037) has the molecular formula C30H34F4O and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene
PubChem CID59955037
Molecular FormulaC30H34F4O
Molecular Weight486.59 g/mol
Exact Mass486.25
IUPAC Name2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene
SMILESCC=Cc1ccc(/C=C/C2CCC(C3CCC(c4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H34F4O/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-29(28(31)20-27)35-30(32,33)34/h2-9,18-20,23-26H,10-17H2,1H3/b3-2?,9-8+
InChIKeyPQZCTOVMNHEMSJ-QGNMHXTJSA-N
XLogP9.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-[4-(4-methylpenta-1,3-dienyl)cyclohexyl]-1-(trifluoromethoxy)benzene
CID 54524925
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123410431
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870233
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 19695594
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 22446775
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446
4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 54283723
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 22915757
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 88993420

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene (CID 59955037) is 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene is CC=Cc1ccc(/C=C/C2CCC(C3CCC(c4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)cc1.
What is the InChIKey of 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene?
The InChIKey is PQZCTOVMNHEMSJ-QGNMHXTJSA-N. The full InChI is InChI=1S/C30H34F4O/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-29(28(31)20-27)35-30(32,33)34/h2-9,18-20,23-26H,10-17H2,1H3/b3-2?,9-8+.
What are the key properties of 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene has a molecular weight of 486.59 g/mol, XLogP of 9.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 59955037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).