2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane

C22H36F2 — CID 59866396

IUPAC2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESC/C=C/C1CCC(C2CCC(C3CCC(C)C(F)C3F)CC2)CC1
InChIInChI=1S/C22H36F2/c1-3-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-5-15(2)21(23)22(20)24/h3-4,15-22H,5-14H2,1-2H3/b4-3+
InChIKeyTWDWGWXXCXGGBC-ONEGZZNKSA-N
MW338.53 g/mol
LogP6.90
Rot. Bonds3

About 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane

2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 59866396) has the molecular formula C22H36F2 and a molecular weight of 338.53 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
PubChem CID59866396
Molecular FormulaC22H36F2
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESC/C=C/C1CCC(C2CCC(C3CCC(C)C(F)C3F)CC2)CC1
InChIInChI=1S/C22H36F2/c1-3-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-5-15(2)21(23)22(20)24/h3-4,15-22H,5-14H2,1-2H3/b4-3+
InChIKeyTWDWGWXXCXGGBC-ONEGZZNKSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane (CID 59866396) is 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane is C/C=C/C1CCC(C2CCC(C3CCC(C)C(F)C3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is TWDWGWXXCXGGBC-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H36F2/c1-3-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-5-15(2)21(23)22(20)24/h3-4,15-22H,5-14H2,1-2H3/b4-3+.
What are the key properties of 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane has a molecular weight of 338.53 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 59866396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).