1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane

C20H34F2 — CID 14692527

IUPAC1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(CC=C(F)F)CC2)CC1
InChIInChI=1S/C20H34F2/c1-2-3-4-5-16-6-11-18(12-7-16)19-13-8-17(9-14-19)10-15-20(21)22/h15-19H,2-14H2,1H3
InChIKeyCYOFPWLSULAWOY-UHFFFAOYSA-N
MW312.49 g/mol
LogP7.35
Rot. Bonds7

About 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane

1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 14692527) has the molecular formula C20H34F2 and a molecular weight of 312.49 g/mol. Its IUPAC name is 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID14692527
Molecular FormulaC20H34F2
Molecular Weight312.49 g/mol
Exact Mass312.26
IUPAC Name1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(CC=C(F)F)CC2)CC1
InChIInChI=1S/C20H34F2/c1-2-3-4-5-16-6-11-18(12-7-16)19-13-8-17(9-14-19)10-15-20(21)22/h15-19H,2-14H2,1H3
InChIKeyCYOFPWLSULAWOY-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 57.35
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-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 14692527) is 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(CC=C(F)F)CC2)CC1.
What is the InChIKey of 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is CYOFPWLSULAWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2/c1-2-3-4-5-16-6-11-18(12-7-16)19-13-8-17(9-14-19)10-15-20(21)22/h15-19H,2-14H2,1H3.
What are the key properties of 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane?
1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 312.49 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroprop-2-enyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 14692527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).