1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane

C22H34F2 — CID 18657541

IUPAC1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1
InChIInChI=1S/C22H34F2/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)22(23)24/h5,8,18-22H,2-4,7,10-17H2,1H3/b8-5+
InChIKeyUIKUQKHOSXSFJF-VMPITWQZSA-N
MW336.51 g/mol
LogP7.00
Rot. Bonds6

About 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane

1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane (PubChem CID 18657541) has the molecular formula C22H34F2 and a molecular weight of 336.51 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane.

Molecular Properties

Compound Name1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
PubChem CID18657541
Molecular FormulaC22H34F2
Molecular Weight336.51 g/mol
Exact Mass336.26
IUPAC Name1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1
InChIInChI=1S/C22H34F2/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)22(23)24/h5,8,18-22H,2-4,7,10-17H2,1H3/b8-5+
InChIKeyUIKUQKHOSXSFJF-VMPITWQZSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.51
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The IUPAC name of 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane (CID 18657541) is 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane.
What is the SMILES notation for 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The canonical SMILES for 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane is CCCCCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1.
What is the InChIKey of 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The InChIKey is UIKUQKHOSXSFJF-VMPITWQZSA-N. The full InChI is InChI=1S/C22H34F2/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)22(23)24/h5,8,18-22H,2-4,7,10-17H2,1H3/b8-5+.
What are the key properties of 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane has a molecular weight of 336.51 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane is sourced from PubChem (CID 18657541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).