1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane

C22H36F2 — CID 15218880

IUPAC1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C3CC(=C(F)F)C3)CC2)CC1
InChIInChI=1S/C22H36F2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(15-20)22(23)24/h16-20H,2-15H2,1H3
InChIKeyCWZKNTIUPHULII-UHFFFAOYSA-N
MW338.53 g/mol
LogP7.74
Rot. Bonds6

About 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane

1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 15218880) has the molecular formula C22H36F2 and a molecular weight of 338.53 g/mol. Its IUPAC name is 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID15218880
Molecular FormulaC22H36F2
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C3CC(=C(F)F)C3)CC2)CC1
InChIInChI=1S/C22H36F2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(15-20)22(23)24/h16-20H,2-15H2,1H3
InChIKeyCWZKNTIUPHULII-UHFFFAOYSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 57.74
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane (CID 15218880) is 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(C3CC(=C(F)F)C3)CC2)CC1.
What is the InChIKey of 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is CWZKNTIUPHULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(15-20)22(23)24/h16-20H,2-15H2,1H3.
What are the key properties of 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane?
1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 338.53 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 15218880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).