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'}

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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).