3,3-difluoro-2-iodo-1-methylcyclohexene

C7H9F2I — CID 174179725

IUPAC3,3-difluoro-2-iodo-1-methylcyclohexene
SMILESCC1=C(I)C(F)(F)CCC1
InChIInChI=1S/C7H9F2I/c1-5-3-2-4-7(8,9)6(5)10/h2-4H2,1H3
InChIKeyKRLPKOSTBRWKGM-UHFFFAOYSA-N
MW258.05 g/mol
LogP3.51
Rot. Bonds

About 3,3-difluoro-2-iodo-1-methylcyclohexene

3,3-difluoro-2-iodo-1-methylcyclohexene (PubChem CID 174179725) has the molecular formula C7H9F2I and a molecular weight of 258.05 g/mol. Its IUPAC name is 3,3-difluoro-2-iodo-1-methylcyclohexene.

Molecular Properties

Compound Name3,3-difluoro-2-iodo-1-methylcyclohexene
PubChem CID174179725
Molecular FormulaC7H9F2I
Molecular Weight258.05 g/mol
Exact Mass257.97
IUPAC Name3,3-difluoro-2-iodo-1-methylcyclohexene
SMILESCC1=C(I)C(F)(F)CCC1
InChIInChI=1S/C7H9F2I/c1-5-3-2-4-7(8,9)6(5)10/h2-4H2,1H3
InChIKeyKRLPKOSTBRWKGM-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-iodo-1-methylcyclohexene?
The IUPAC name of 3,3-difluoro-2-iodo-1-methylcyclohexene (CID 174179725) is 3,3-difluoro-2-iodo-1-methylcyclohexene.
What is the SMILES notation for 3,3-difluoro-2-iodo-1-methylcyclohexene?
The canonical SMILES for 3,3-difluoro-2-iodo-1-methylcyclohexene is CC1=C(I)C(F)(F)CCC1.
What is the InChIKey of 3,3-difluoro-2-iodo-1-methylcyclohexene?
The InChIKey is KRLPKOSTBRWKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2I/c1-5-3-2-4-7(8,9)6(5)10/h2-4H2,1H3.
What are the key properties of 3,3-difluoro-2-iodo-1-methylcyclohexene?
3,3-difluoro-2-iodo-1-methylcyclohexene has a molecular weight of 258.05 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-iodo-1-methylcyclohexene is sourced from PubChem (CID 174179725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).