2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene

C34H47F3 — CID 21265293

IUPAC2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCCCF)CC4)cc3F)c(F)c2)CC1
InChIInChI=1S/C34H47F3/c1-2-3-5-8-25-10-14-27(15-11-25)29-18-20-31(33(36)23-29)32-21-19-30(24-34(32)37)28-16-12-26(13-17-28)9-6-4-7-22-35/h18-21,23-28H,2-17,22H2,1H3
InChIKeySIRKGTYYSUYENV-UHFFFAOYSA-N
MW512.74 g/mol
LogP11.29
Rot. Bonds12

About 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene

2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene (PubChem CID 21265293) has the molecular formula C34H47F3 and a molecular weight of 512.74 g/mol. Its IUPAC name is 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
PubChem CID21265293
Molecular FormulaC34H47F3
Molecular Weight512.74 g/mol
Exact Mass512.36
IUPAC Name2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCCCF)CC4)cc3F)c(F)c2)CC1
InChIInChI=1S/C34H47F3/c1-2-3-5-8-25-10-14-27(15-11-25)29-18-20-31(33(36)23-29)32-21-19-30(24-34(32)37)28-16-12-26(13-17-28)9-6-4-7-22-35/h18-21,23-28H,2-17,22H2,1H3
InChIKeySIRKGTYYSUYENV-UHFFFAOYSA-N
XLogP11.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
2-fluoro-4-[4-(6-fluorohexyl)cyclohexyl]-1-methylbenzene
CID 20663566
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 21265179
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene (CID 21265293) is 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCCCF)CC4)cc3F)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene?
The InChIKey is SIRKGTYYSUYENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F3/c1-2-3-5-8-25-10-14-27(15-11-25)29-18-20-31(33(36)23-29)32-21-19-30(24-34(32)37)28-16-12-26(13-17-28)9-6-4-7-22-35/h18-21,23-28H,2-17,22H2,1H3.
What are the key properties of 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene?
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene has a molecular weight of 512.74 g/mol, XLogP of 11.29, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 21265293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).