2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene

C29H38F4 — CID 130462328

IUPAC2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene
SMILESCC/C=C(\C=C(F)/C(F)=C/F)c1ccc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F
InChIInChI=1S/C29H38F4/c1-3-5-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-16-26(27(31)17-24)25(6-4-2)18-28(32)29(33)19-30/h6,15-23H,3-5,7-14H2,1-2H3/b25-6+,28-18+,29-19-
InChIKeyBUDGPVCLAOIEFZ-HKCMDVLUSA-N
MW462.62 g/mol
LogP10.13
Rot. Bonds8

About 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene

2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene (PubChem CID 130462328) has the molecular formula C29H38F4 and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene
PubChem CID130462328
Molecular FormulaC29H38F4
Molecular Weight462.62 g/mol
Exact Mass462.29
IUPAC Name2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene
SMILESCC/C=C(\C=C(F)/C(F)=C/F)c1ccc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F
InChIInChI=1S/C29H38F4/c1-3-5-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-16-26(27(31)17-24)25(6-4-2)18-28(32)29(33)19-30/h6,15-23H,3-5,7-14H2,1-2H3/b25-6+,28-18+,29-19-
InChIKeyBUDGPVCLAOIEFZ-HKCMDVLUSA-N
XLogP10.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene with MolForge

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Related Compounds

1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031
5-[(Z)-1,2-difluoro-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
CID 89147445
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1-chloro-4-[1,2-difluoro-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethenyl]-2-fluorobenzene
CID 123874382
2-fluoro-1-iodo-4-(4-propylcyclohexyl)benzene
CID 18681375
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene?
The IUPAC name of 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene (CID 130462328) is 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene is CC/C=C(\C=C(F)/C(F)=C/F)c1ccc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene?
The InChIKey is BUDGPVCLAOIEFZ-HKCMDVLUSA-N. The full InChI is InChI=1S/C29H38F4/c1-3-5-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-16-26(27(31)17-24)25(6-4-2)18-28(32)29(33)19-30/h6,15-23H,3-5,7-14H2,1-2H3/b25-6+,28-18+,29-19-.
What are the key properties of 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene?
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene has a molecular weight of 462.62 g/mol, XLogP of 10.13, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene is sourced from PubChem (CID 130462328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).