(2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one

C13H13ClFNO — CID 890480

IUPAC(2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO/c14-11-7-10(5-6-12(11)15)16-8-9-3-1-2-4-13(9)17/h5-8,16H,1-4H2/b9-8+
InChIKeyVCRPZGLNSUVRKZ-CMDGGOBGSA-N
MW253.70 g/mol
LogP3.92
Rot. Bonds2

About (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one

(2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one (PubChem CID 890480) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
PubChem CID890480
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name(2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO/c14-11-7-10(5-6-12(11)15)16-8-9-3-1-2-4-13(9)17/h5-8,16H,1-4H2/b9-8+
InChIKeyVCRPZGLNSUVRKZ-CMDGGOBGSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-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

(2Z)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
CID 2189267
(2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one
CID 1282346
(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
CID 126185774
2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 4629834
N-(3-chloro-4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 36764947
N-(3-chloro-4-fluorophenyl)-2-cyanocyclohexene-1-carboxamide
CID 71325211
3-(3-chloro-4-fluoroanilino)-2H-furan-5-one
CID 90481219
N-(3-chloro-4-fluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8501061
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7668668
3-chloro-4-fluoro-N-methylaniline;ethane
CID 142993697
N-(3-chloro-4-fluorophenyl)sulfamoyl chloride
CID 84760554

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one (CID 890480) is (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C\Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one?
The InChIKey is VCRPZGLNSUVRKZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H13ClFNO/c14-11-7-10(5-6-12(11)15)16-8-9-3-1-2-4-13(9)17/h5-8,16H,1-4H2/b9-8+.
What are the key properties of (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one?
(2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one has a molecular weight of 253.70 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one is sourced from PubChem (CID 890480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).