1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane

C22H36F2 — CID 118965792

IUPAC1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCC#CC(F)(F)CC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C22H36F2/c1-3-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22(23,24)16-4-2/h18-21H,3,5-15,17H2,1-2H3
InChIKeyUJZDXEYATAGVMF-UHFFFAOYSA-N
MW338.53 g/mol
LogP7.23
Rot. Bonds7

About 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane

1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 118965792) has the molecular formula C22H36F2 and a molecular weight of 338.53 g/mol. Its IUPAC name is 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID118965792
Molecular FormulaC22H36F2
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCC#CC(F)(F)CC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C22H36F2/c1-3-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22(23,24)16-4-2/h18-21H,3,5-15,17H2,1-2H3
InChIKeyUJZDXEYATAGVMF-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 57.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 118965792) is 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane is CC#CC(F)(F)CC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is UJZDXEYATAGVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2/c1-3-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22(23,24)16-4-2/h18-21H,3,5-15,17H2,1-2H3.
What are the key properties of 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane?
1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 338.53 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropent-3-ynyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 118965792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).