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'}

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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).