1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane

C17H28F2 — CID 143761329

IUPAC1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane
SMILESC=CC1CCCC(CC2CCC(C)C(F)C2F)CC1
InChIInChI=1S/C17H28F2/c1-3-13-5-4-6-14(9-8-13)11-15-10-7-12(2)16(18)17(15)19/h3,12-17H,1,4-11H2,2H3
InChIKeyHKYOGKPGKMBRSM-UHFFFAOYSA-N
MW270.41 g/mol
LogP5.48
Rot. Bonds3

About 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane

1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane (PubChem CID 143761329) has the molecular formula C17H28F2 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane.

Molecular Properties

Compound Name1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane
PubChem CID143761329
Molecular FormulaC17H28F2
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane
SMILESC=CC1CCCC(CC2CCC(C)C(F)C2F)CC1
InChIInChI=1S/C17H28F2/c1-3-13-5-4-6-14(9-8-13)11-15-10-7-12(2)16(18)17(15)19/h3,12-17H,1,4-11H2,2H3
InChIKeyHKYOGKPGKMBRSM-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.41
LogP ≤ 55.48
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 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane?
The IUPAC name of 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane (CID 143761329) is 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane.
What is the SMILES notation for 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane?
The canonical SMILES for 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane is C=CC1CCCC(CC2CCC(C)C(F)C2F)CC1.
What is the InChIKey of 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane?
The InChIKey is HKYOGKPGKMBRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2/c1-3-13-5-4-6-14(9-8-13)11-15-10-7-12(2)16(18)17(15)19/h3,12-17H,1,4-11H2,2H3.
What are the key properties of 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane?
1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane has a molecular weight of 270.41 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluoro-4-methylcyclohexyl)methyl]-4-ethenylcycloheptane is sourced from PubChem (CID 143761329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).