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

C21H36F2 — CID 19842701

IUPAC1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane
SMILESCCCCCCC1CCC(C2CCC(CC=C(F)F)CC2)CC1
InChIInChI=1S/C21H36F2/c1-2-3-4-5-6-17-7-12-19(13-8-17)20-14-9-18(10-15-20)11-16-21(22)23/h16-20H,2-15H2,1H3
InChIKeyHLRVTVSTXZTGMB-UHFFFAOYSA-N
MW326.52 g/mol
LogP7.74
Rot. Bonds8

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

1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane (PubChem CID 19842701) has the molecular formula C21H36F2 and a molecular weight of 326.52 g/mol. Its IUPAC name is 1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane
PubChem CID19842701
Molecular FormulaC21H36F2
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane
SMILESCCCCCCC1CCC(C2CCC(CC=C(F)F)CC2)CC1
InChIInChI=1S/C21H36F2/c1-2-3-4-5-6-17-7-12-19(13-8-17)20-14-9-18(10-15-20)11-16-21(22)23/h16-20H,2-15H2,1H3
InChIKeyHLRVTVSTXZTGMB-UHFFFAOYSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
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-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane?
The IUPAC name of 1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane (CID 19842701) is 1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane is CCCCCCC1CCC(C2CCC(CC=C(F)F)CC2)CC1.
What is the InChIKey of 1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane?
The InChIKey is HLRVTVSTXZTGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2/c1-2-3-4-5-6-17-7-12-19(13-8-17)20-14-9-18(10-15-20)11-16-21(22)23/h16-20H,2-15H2,1H3.
What are the key properties of 1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane?
1-(3,3-difluoroprop-2-enyl)-4-(4-hexylcyclohexyl)cyclohexane has a molecular weight of 326.52 g/mol, XLogP of 7.74, 8 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-hexylcyclohexyl)cyclohexane is sourced from PubChem (CID 19842701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).