5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one

C14H16FNO — CID 601012

IUPAC5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\c2ccccc2F)C1
InChIInChI=1S/C14H16FNO/c1-14(2)8-10(7-11(17)9-14)16-13-6-4-3-5-12(13)15/h3-6H,7-9H2,1-2H3/b16-10+
InChIKeyVYQKLVHOLDOZHW-MHWRWJLKSA-N
MW233.29 g/mol
LogP3.68
Rot. Bonds1

About 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one

5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one (PubChem CID 601012) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one
PubChem CID601012
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\c2ccccc2F)C1
InChIInChI=1S/C14H16FNO/c1-14(2)8-10(7-11(17)9-14)16-13-6-4-3-5-12(13)15/h3-6H,7-9H2,1-2H3/b16-10+
InChIKeyVYQKLVHOLDOZHW-MHWRWJLKSA-N
XLogP3.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one (CID 601012) is 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one is CC1(C)CC(=O)C/C(=N\c2ccccc2F)C1.
What is the InChIKey of 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one?
The InChIKey is VYQKLVHOLDOZHW-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H16FNO/c1-14(2)8-10(7-11(17)9-14)16-13-6-4-3-5-12(13)15/h3-6H,7-9H2,1-2H3/b16-10+.
What are the key properties of 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one?
5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one has a molecular weight of 233.29 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)imino-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 601012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).