2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene

C9H8ClF+2 — CID 163890894

IUPAC2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene
SMILESC=C1[CH+]C(F)=C(Cl)C(=C)[C+]1C
InChIInChI=1S/C9H8ClF/c1-5-4-8(11)9(10)7(3)6(5)2/h4H,1,3H2,2H3/q+2
InChIKeyQBLBAURJWVHTKF-UHFFFAOYSA-N
MW170.61 g/mol
LogP3.33
Rot. Bonds

About 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene

2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene (PubChem CID 163890894) has the molecular formula C9H8ClF+2 and a molecular weight of 170.61 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene
PubChem CID163890894
Molecular FormulaC9H8ClF+2
Molecular Weight170.61 g/mol
Exact Mass170.03
IUPAC Name2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene
SMILESC=C1[CH+]C(F)=C(Cl)C(=C)[C+]1C
InChIInChI=1S/C9H8ClF/c1-5-4-8(11)9(10)7(3)6(5)2/h4H,1,3H2,2H3/q+2
InChIKeyQBLBAURJWVHTKF-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.61
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene?
The IUPAC name of 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene (CID 163890894) is 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene.
What is the SMILES notation for 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene?
The canonical SMILES for 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene is C=C1[CH+]C(F)=C(Cl)C(=C)[C+]1C.
What is the InChIKey of 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene?
The InChIKey is QBLBAURJWVHTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF/c1-5-4-8(11)9(10)7(3)6(5)2/h4H,1,3H2,2H3/q+2.
What are the key properties of 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene?
2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene has a molecular weight of 170.61 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-methyl-3,5-dimethylidenecyclohexene is sourced from PubChem (CID 163890894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).