1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene

C29H47F — CID 151118994

IUPAC1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(CCC3CCC(CCCC)CC3)c(F)c2)CC1
InChIInChI=1S/C29H47F/c1-3-5-7-9-24-14-17-26(18-15-24)28-21-20-27(29(30)22-28)19-16-25-12-10-23(11-13-25)8-6-4-2/h20-26H,3-19H2,1-2H3
InChIKeyMRUALEUNDOAALS-UHFFFAOYSA-N
MW414.69 g/mol
LogP9.61
Rot. Bonds11

About 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene

1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene (PubChem CID 151118994) has the molecular formula C29H47F and a molecular weight of 414.69 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
PubChem CID151118994
Molecular FormulaC29H47F
Molecular Weight414.69 g/mol
Exact Mass414.37
IUPAC Name1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(CCC3CCC(CCCC)CC3)c(F)c2)CC1
InChIInChI=1S/C29H47F/c1-3-5-7-9-24-14-17-26(18-15-24)28-21-20-27(29(30)22-28)19-16-25-12-10-23(11-13-25)8-6-4-2/h20-26H,3-19H2,1-2H3
InChIKeyMRUALEUNDOAALS-UHFFFAOYSA-N
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 59.61
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-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54379850
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1-[2-(4-butylcyclohexyl)ethyl]-2,4-difluorobenzene
CID 18610847
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
CID 22437512
4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene (CID 151118994) is 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(CCC3CCC(CCCC)CC3)c(F)c2)CC1.
What is the InChIKey of 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The InChIKey is MRUALEUNDOAALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47F/c1-3-5-7-9-24-14-17-26(18-15-24)28-21-20-27(29(30)22-28)19-16-25-12-10-23(11-13-25)8-6-4-2/h20-26H,3-19H2,1-2H3.
What are the key properties of 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene has a molecular weight of 414.69 g/mol, XLogP of 9.61, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 151118994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).