3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one

C13H14FNO — CID 57191492

IUPAC3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)CC(c2cc(C)ccc2F)C1
InChIInChI=1S/C13H14FNO/c1-8-2-3-13(14)12(4-8)9-5-10(15)7-11(16)6-9/h2-4,9,15H,5-7H2,1H3/b15-10-
InChIKeyHHPQVAWGGCGRND-GDNBJRDFSA-N
MW219.26 g/mol
LogP2.99
Rot. Bonds1

About 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one

3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one (PubChem CID 57191492) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one.

Molecular Properties

Compound Name3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one
PubChem CID57191492
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)CC(c2cc(C)ccc2F)C1
InChIInChI=1S/C13H14FNO/c1-8-2-3-13(14)12(4-8)9-5-10(15)7-11(16)6-9/h2-4,9,15H,5-7H2,1H3/b15-10-
InChIKeyHHPQVAWGGCGRND-GDNBJRDFSA-N
XLogP2.99
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one?
The IUPAC name of 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one (CID 57191492) is 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one.
What is the SMILES notation for 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one?
The canonical SMILES for 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one is [H]/N=C1\CC(=O)CC(c2cc(C)ccc2F)C1.
What is the InChIKey of 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one?
The InChIKey is HHPQVAWGGCGRND-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H14FNO/c1-8-2-3-13(14)12(4-8)9-5-10(15)7-11(16)6-9/h2-4,9,15H,5-7H2,1H3/b15-10-.
What are the key properties of 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one?
3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one has a molecular weight of 219.26 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methylphenyl)-5-iminocyclohexan-1-one is sourced from PubChem (CID 57191492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).