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

C13H14FNO — CID 57129853

IUPAC3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)CC(c2cc(F)ccc2C)C1
InChIInChI=1S/C13H14FNO/c1-8-2-3-10(14)6-13(8)9-4-11(15)7-12(16)5-9/h2-3,6,9,15H,4-5,7H2,1H3/b15-11-
InChIKeyBLLUDZRCFAEHNU-PTNGSMBKSA-N
MW219.26 g/mol
LogP2.99
Rot. Bonds1

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

3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one (PubChem CID 57129853) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one
PubChem CID57129853
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)CC(c2cc(F)ccc2C)C1
InChIInChI=1S/C13H14FNO/c1-8-2-3-10(14)6-13(8)9-4-11(15)7-12(16)5-9/h2-3,6,9,15H,4-5,7H2,1H3/b15-11-
InChIKeyBLLUDZRCFAEHNU-PTNGSMBKSA-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'}

Analyze 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 139597720
Phenylacetylacetoneimine
CID 54232522
2-Diazo-5-(4-fluorophenyl)-5-methylhexan-3-one
CID 137278050
2-Diazonio-5-phenylocta-2,7-dien-3-olate
CID 71348690
2-Diazo-6-methyl-5-phenylheptan-3-one
CID 85167387
2-Diazo-5-phenylheptan-3-one
CID 85213308
2-Diazo-5-phenyloctan-3-one
CID 85288174
1-Tetraloneimine
CID 54395248
1-(4-Fluorophenyl)-1-iminopropan-2-one
CID 20333320
(3Z)-1,1,1-trifluoro-3-hydroxyimino-5-(2-methylphenyl)pentan-2-one
CID 20428841
4-(4-Fluoro-2-methylphenyl)cyclohex-3-en-1-one
CID 21534384
4-(4-Fluoro-2-methylphenyl)cyclohexan-1-one
CID 21534521

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one (CID 57129853) is 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one is [H]/N=C1\CC(=O)CC(c2cc(F)ccc2C)C1.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one?
The InChIKey is BLLUDZRCFAEHNU-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H14FNO/c1-8-2-3-10(14)6-13(8)9-4-11(15)7-12(16)5-9/h2-3,6,9,15H,4-5,7H2,1H3/b15-11-.
What are the key properties of 3-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one?
3-(5-fluoro-2-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-(5-fluoro-2-methylphenyl)-5-iminocyclohexan-1-one is sourced from PubChem (CID 57129853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).