1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane

C21H39F — CID 22375166

IUPAC1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(CC(F)CC)CC2)CC1
InChIInChI=1S/C21H39F/c1-3-5-6-7-17-8-12-19(13-9-17)20-14-10-18(11-15-20)16-21(22)4-2/h17-21H,3-16H2,1-2H3
InChIKeyOEWYIYCFTCTTSG-UHFFFAOYSA-N
MW310.54 g/mol
LogP7.32
Rot. Bonds8

About 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane

1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 22375166) has the molecular formula C21H39F and a molecular weight of 310.54 g/mol. Its IUPAC name is 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID22375166
Molecular FormulaC21H39F
Molecular Weight310.54 g/mol
Exact Mass310.30
IUPAC Name1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(CC(F)CC)CC2)CC1
InChIInChI=1S/C21H39F/c1-3-5-6-7-17-8-12-19(13-9-17)20-14-10-18(11-15-20)16-21(22)4-2/h17-21H,3-16H2,1-2H3
InChIKeyOEWYIYCFTCTTSG-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.54
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
CID 18659068
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1,4-bis(2-fluorobutyl)cyclohexane
CID 91135267
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-(fluoromethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 18533814
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
hexane;pentylcyclopropane
CID 159592467
4-(4-pentylcyclohexyl)cyclohexan-1-amine
CID 86168777

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 22375166) is 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(CC(F)CC)CC2)CC1.
What is the InChIKey of 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is OEWYIYCFTCTTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F/c1-3-5-6-7-17-8-12-19(13-9-17)20-14-10-18(11-15-20)16-21(22)4-2/h17-21H,3-16H2,1-2H3.
What are the key properties of 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane?
1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 310.54 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 22375166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).