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

C27H42FNO2 — CID 57036171

IUPAC2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
SMILESCCCCCC1(CCCCC2CCC(c3ccc([N+](=O)[O-])c(F)c3)CC2)CCCCC1
InChIInChI=1S/C27H42FNO2/c1-2-3-6-17-27(18-7-4-8-19-27)20-9-5-10-22-11-13-23(14-12-22)24-15-16-26(29(30)31)25(28)21-24/h15-16,21-23H,2-14,17-20H2,1H3
InChIKeyQUVHUYUHRWXWHP-UHFFFAOYSA-N
MW431.64 g/mol
LogP9.10
Rot. Bonds11

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

2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene (PubChem CID 57036171) has the molecular formula C27H42FNO2 and a molecular weight of 431.64 g/mol. Its IUPAC name is 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
PubChem CID57036171
Molecular FormulaC27H42FNO2
Molecular Weight431.64 g/mol
Exact Mass431.32
IUPAC Name2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
SMILESCCCCCC1(CCCCC2CCC(c3ccc([N+](=O)[O-])c(F)c3)CC2)CCCCC1
InChIInChI=1S/C27H42FNO2/c1-2-3-6-17-27(18-7-4-8-19-27)20-9-5-10-22-11-13-23(14-12-22)24-15-16-26(29(30)31)25(28)21-24/h15-16,21-23H,2-14,17-20H2,1H3
InChIKeyQUVHUYUHRWXWHP-UHFFFAOYSA-N
XLogP9.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67748327
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene?
The IUPAC name of 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene (CID 57036171) is 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene.
What is the SMILES notation for 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene?
The canonical SMILES for 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene is CCCCCC1(CCCCC2CCC(c3ccc([N+](=O)[O-])c(F)c3)CC2)CCCCC1.
What is the InChIKey of 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene?
The InChIKey is QUVHUYUHRWXWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42FNO2/c1-2-3-6-17-27(18-7-4-8-19-27)20-9-5-10-22-11-13-23(14-12-22)24-15-16-26(29(30)31)25(28)21-24/h15-16,21-23H,2-14,17-20H2,1H3.
What are the key properties of 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene?
2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene has a molecular weight of 431.64 g/mol, XLogP of 9.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene is sourced from PubChem (CID 57036171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).