methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate

C14H10F3N3O — CID 143801261

IUPACmethanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate
SMILES[H]/N=C(\O/C=N/[H])c1cc(Nc2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C14H10F3N3O/c15-8-2-1-3-9(4-8)20-13-5-10(14(19)21-7-18)11(16)6-12(13)17/h1-7,18-20H/b18-7+,19-14-
InChIKeyPTXCNYKQHAMMCE-GEOLQWJYSA-N
MW293.25 g/mol
LogP3.80
Rot. Bonds4

About methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate

methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate (PubChem CID 143801261) has the molecular formula C14H10F3N3O and a molecular weight of 293.25 g/mol. Its IUPAC name is methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate.

Molecular Properties

Compound Namemethanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate
PubChem CID143801261
Molecular FormulaC14H10F3N3O
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Namemethanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate
SMILES[H]/N=C(\O/C=N/[H])c1cc(Nc2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C14H10F3N3O/c15-8-2-1-3-9(4-8)20-13-5-10(14(19)21-7-18)11(16)6-12(13)17/h1-7,18-20H/b18-7+,19-14-
InChIKeyPTXCNYKQHAMMCE-GEOLQWJYSA-N
XLogP3.80
TPSA68.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-(3-fluoroanilino)benzoic acid
CID 22632872
3-fluoro-N-(3-fluorophenyl)-2-methoxyaniline
CID 175464323
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
3-fluoro-N-phenylaniline
CID 2774466
2-(3-fluoroanilino)benzaldehyde
CID 89300510
5-fluoro-N-(3-fluorophenyl)-2-methoxyaniline
CID 82537168
3-fluoro-N-(4-fluorophenyl)aniline
CID 54316192
(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
CID 162359503
3-fluoro-4-(3-methoxyanilino)benzenecarboximidamide
CID 82240745
1-N-(2,5-difluorophenyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82536794
N-(3-fluorophenyl)-2,5-bis(trifluoromethyl)aniline
CID 155290773

Frequently Asked Questions

What is the IUPAC name of methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate?
The IUPAC name of methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate (CID 143801261) is methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate.
What is the SMILES notation for methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate?
The canonical SMILES for methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate is [H]/N=C(\O/C=N/[H])c1cc(Nc2cccc(F)c2)c(F)cc1F.
What is the InChIKey of methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate?
The InChIKey is PTXCNYKQHAMMCE-GEOLQWJYSA-N. The full InChI is InChI=1S/C14H10F3N3O/c15-8-2-1-3-9(4-8)20-13-5-10(14(19)21-7-18)11(16)6-12(13)17/h1-7,18-20H/b18-7+,19-14-.
What are the key properties of methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate?
methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate has a molecular weight of 293.25 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate is sourced from PubChem (CID 143801261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).