3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one

C14H14ClFN2O — CID 134426312

IUPAC3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC/N=C(/C1=C(N)CCCC1=O)c1cc(F)ccc1Cl
InChIInChI=1S/C14H14ClFN2O/c1-18-14(9-7-8(16)5-6-10(9)15)13-11(17)3-2-4-12(13)19/h5-7H,2-4,17H2,1H3/b18-14+
InChIKeyKCTYKYAJFNZGBN-NBVRZTHBSA-N
MW280.73 g/mol
LogP2.86
Rot. Bonds2

About 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one

3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 134426312) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one
PubChem CID134426312
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC/N=C(/C1=C(N)CCCC1=O)c1cc(F)ccc1Cl
InChIInChI=1S/C14H14ClFN2O/c1-18-14(9-7-8(16)5-6-10(9)15)13-11(17)3-2-4-12(13)19/h5-7H,2-4,17H2,1H3/b18-14+
InChIKeyKCTYKYAJFNZGBN-NBVRZTHBSA-N
XLogP2.86
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-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

4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 54018294
3-amino-2-[C-(2-chloro-4-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one
CID 134426303
4-amino-2-chloro-3-[C-(2-chloro-4-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 134426420
4-amino-2-chloro-3-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 134426623
3-(2-chloro-4-fluorophenyl)-5,6-dimethyl-1H-pyrazin-2-one
CID 106521016
3-(2-chloro-5-fluorophenyl)-5,6-dimethyl-1H-pyrazin-2-one
CID 106523055
2-(3-chlorophenyl)-5-ethyl-6-methyl-3H-pyridin-4-one
CID 90112149
3-Amino-4-(2-chlorophenyl)-2-methylcyclohex-2-en-1-one
CID 121470839
(5R)-3-amino-5-methyl-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one
CID 122695068
8-(2-Chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one
CID 123507269
4-amino-2-chloro-3-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 134426311
3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one
CID 134426326

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one (CID 134426312) is 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one is C/N=C(/C1=C(N)CCCC1=O)c1cc(F)ccc1Cl.
What is the InChIKey of 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is KCTYKYAJFNZGBN-NBVRZTHBSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-18-14(9-7-8(16)5-6-10(9)15)13-11(17)3-2-4-12(13)19/h5-7H,2-4,17H2,1H3/b18-14+.
What are the key properties of 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one?
3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 280.73 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[C-(2-chloro-5-fluorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 134426312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).