1,1-difluoroheptadec-3-ynylcyclohexane

C23H40F2 — CID 170854910

IUPAC1,1-difluoroheptadec-3-ynylcyclohexane
SMILESCCCCCCCCCCCCCC#CCC(F)(F)C1CCCCC1
InChIInChI=1S/C23H40F2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24,25)22-19-16-15-17-20-22/h22H,2-13,15-17,19-21H2,1H3
InChIKeyQEQQEKLENDUCNV-UHFFFAOYSA-N
MW354.57 g/mol
LogP8.30
Rot. Bonds13

About 1,1-difluoroheptadec-3-ynylcyclohexane

1,1-difluoroheptadec-3-ynylcyclohexane (PubChem CID 170854910) has the molecular formula C23H40F2 and a molecular weight of 354.57 g/mol. Its IUPAC name is 1,1-difluoroheptadec-3-ynylcyclohexane.

Molecular Properties

Compound Name1,1-difluoroheptadec-3-ynylcyclohexane
PubChem CID170854910
Molecular FormulaC23H40F2
Molecular Weight354.57 g/mol
Exact Mass354.31
IUPAC Name1,1-difluoroheptadec-3-ynylcyclohexane
SMILESCCCCCCCCCCCCCC#CCC(F)(F)C1CCCCC1
InChIInChI=1S/C23H40F2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24,25)22-19-16-15-17-20-22/h22H,2-13,15-17,19-21H2,1H3
InChIKeyQEQQEKLENDUCNV-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.57
LogP ≤ 58.30
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 1,1-difluoroheptadec-3-ynylcyclohexane 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

(5,5-Difluorohex-2-yn-1-yl)cyclohexane
CID 170854900
CID 170854908
CID 170854908
(4,4-Difluoro-5,5-dimethylhex-2-ynyl)cyclohexane
CID 177852881
1-Butyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
CID 53781828
1-Heptyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
CID 53838156
1-Hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
CID 54016343
1-Pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
CID 54036020
1-Pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane
CID 58329705
1,1-Difluoro-5-pentyl-2-(4-prop-1-ynylcyclohexyl)cyclohexane
CID 89504674
1-(2,2-Difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 118965792
Ethane;4-(2-ethylpentyl)-1,1-difluorocyclohexane;propane
CID 145089047
But-2-yne;1,1-difluoroethylcyclohexane
CID 169190593

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroheptadec-3-ynylcyclohexane?
The IUPAC name of 1,1-difluoroheptadec-3-ynylcyclohexane (CID 170854910) is 1,1-difluoroheptadec-3-ynylcyclohexane.
What is the SMILES notation for 1,1-difluoroheptadec-3-ynylcyclohexane?
The canonical SMILES for 1,1-difluoroheptadec-3-ynylcyclohexane is CCCCCCCCCCCCCC#CCC(F)(F)C1CCCCC1.
What is the InChIKey of 1,1-difluoroheptadec-3-ynylcyclohexane?
The InChIKey is QEQQEKLENDUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24,25)22-19-16-15-17-20-22/h22H,2-13,15-17,19-21H2,1H3.
What are the key properties of 1,1-difluoroheptadec-3-ynylcyclohexane?
1,1-difluoroheptadec-3-ynylcyclohexane has a molecular weight of 354.57 g/mol, XLogP of 8.30, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroheptadec-3-ynylcyclohexane is sourced from PubChem (CID 170854910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).