1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane

C24H33F13 — CID 18964463

IUPAC1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H33F13/c1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h15-18H,2-14H2,1H3
InChIKeyHEUPUHBVZRUVQT-UHFFFAOYSA-N
MW568.50 g/mol
LogP10.31
Rot. Bonds11

About 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane

1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane (PubChem CID 18964463) has the molecular formula C24H33F13 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane
PubChem CID18964463
Molecular FormulaC24H33F13
Molecular Weight568.50 g/mol
Exact Mass568.24
IUPAC Name1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H33F13/c1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h15-18H,2-14H2,1H3
InChIKeyHEUPUHBVZRUVQT-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]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-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane
CID 173399136
4,4,5,5,6,6,7,7,8,8,8-undecafluorooctylcyclopropane
CID 171489426
1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57322732
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-pentyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57002742
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane (CID 18964463) is 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane is CCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane?
The InChIKey is HEUPUHBVZRUVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F13/c1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h15-18H,2-14H2,1H3.
What are the key properties of 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane?
1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane has a molecular weight of 568.50 g/mol, XLogP of 10.31, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 18964463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).