2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

C30H47FO — CID 139457155

IUPAC2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C4CCC(OC)CC4)cc3F)CC2)CC1
InChIInChI=1S/C30H47FO/c1-3-4-5-6-22-7-9-23(10-8-22)24-11-13-26(14-12-24)29-20-17-27(21-30(29)31)25-15-18-28(32-2)19-16-25/h17,20-26,28H,3-16,18-19H2,1-2H3
InChIKeyREQWAFYXDMIMRS-UHFFFAOYSA-N
MW442.70 g/mol
LogP9.16
Rot. Bonds8

About 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (PubChem CID 139457155) has the molecular formula C30H47FO and a molecular weight of 442.70 g/mol. Its IUPAC name is 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
PubChem CID139457155
Molecular FormulaC30H47FO
Molecular Weight442.70 g/mol
Exact Mass442.36
IUPAC Name2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C4CCC(OC)CC4)cc3F)CC2)CC1
InChIInChI=1S/C30H47FO/c1-3-4-5-6-22-7-9-23(10-8-22)24-11-13-26(14-12-24)29-20-17-27(21-30(29)31)25-15-18-28(32-2)19-16-25/h17,20-26,28H,3-16,18-19H2,1-2H3
InChIKeyREQWAFYXDMIMRS-UHFFFAOYSA-N
XLogP9.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.70
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 145235108
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]-1-methoxy-2,2,6,6-tetramethylpiperidine
CID 134486645
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
1-[[4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]amino]prop-2-en-1-ol
CID 135218652
N-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]prop-2-enamide
CID 134245752
N-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]prop-2-enamide
CID 135214922

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (CID 139457155) is 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is CCCCCC1CCC(C2CCC(c3ccc(C4CCC(OC)CC4)cc3F)CC2)CC1.
What is the InChIKey of 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The InChIKey is REQWAFYXDMIMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FO/c1-3-4-5-6-22-7-9-23(10-8-22)24-11-13-26(14-12-24)29-20-17-27(21-30(29)31)25-15-18-28(32-2)19-16-25/h17,20-26,28H,3-16,18-19H2,1-2H3.
What are the key properties of 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene has a molecular weight of 442.70 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 139457155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).