3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal

C17H13ClF2N2O — CID 163680388

IUPAC3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal
SMILESC/N=C(/C(C=O)=C(N)c1ccc(F)cc1F)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF2N2O/c1-22-17(10-2-4-11(18)5-3-10)14(9-23)16(21)13-7-6-12(19)8-15(13)20/h2-9H,21H2,1H3/b16-14?,22-17+
InChIKeyVETCGJMAEQAWAA-DSKRLNAASA-N
MW334.75 g/mol
LogP3.61
Rot. Bonds4

About 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal

3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal (PubChem CID 163680388) has the molecular formula C17H13ClF2N2O and a molecular weight of 334.75 g/mol. Its IUPAC name is 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal.

Molecular Properties

Compound Name3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal
PubChem CID163680388
Molecular FormulaC17H13ClF2N2O
Molecular Weight334.75 g/mol
Exact Mass334.07
IUPAC Name3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal
SMILESC/N=C(/C(C=O)=C(N)c1ccc(F)cc1F)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF2N2O/c1-22-17(10-2-4-11(18)5-3-10)14(9-23)16(21)13-7-6-12(19)8-15(13)20/h2-9H,21H2,1H3/b16-14?,22-17+
InChIKeyVETCGJMAEQAWAA-DSKRLNAASA-N
XLogP3.61
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal 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

N'-(4-chlorobenzoyl)-2,4-difluorobenzohydrazide
CID 8961402
N-amino-2,4-difluoro-N'-methylbenzenecarboximidamide
CID 61360850
2,4-difluorobenzamide;dihydrochloride
CID 22032026
3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 66922576
(4-chlorophenyl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 10399889
2-ethenyl-1-(4-fluorophenyl)-N,3-dimethylbut-2-en-1-imine
CID 143488506
(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-en-1-ol
CID 155704173
(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide
CID 155177086
(1Z)-1-(2,4-difluorophenyl)-1-hydroxyiminopropan-2-one
CID 86591919
(4-chloro-2-fluorophenyl)-(4-fluoro-2-methylphenyl)methanone
CID 55181742
2,4-difluorobenzenecarbothioamide
CID 2781868
[(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate
CID 40856984

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal?
The IUPAC name of 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal (CID 163680388) is 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal.
What is the SMILES notation for 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal?
The canonical SMILES for 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal is C/N=C(/C(C=O)=C(N)c1ccc(F)cc1F)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal?
The InChIKey is VETCGJMAEQAWAA-DSKRLNAASA-N. The full InChI is InChI=1S/C17H13ClF2N2O/c1-22-17(10-2-4-11(18)5-3-10)14(9-23)16(21)13-7-6-12(19)8-15(13)20/h2-9H,21H2,1H3/b16-14?,22-17+.
What are the key properties of 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal?
3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal has a molecular weight of 334.75 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(2,4-difluorophenyl)prop-2-enal is sourced from PubChem (CID 163680388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).