(1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate

C16H15FN3O- — CID 142954445

IUPAC(1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate
SMILES[H]/N=C(N)/N=C(\[O-])C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C16H16FN3O/c1-10(15(21)20-16(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H4,18,19,20,21)/p-1
InChIKeyOBLYINODDAVKJZ-UHFFFAOYSA-M
MW284.31 g/mol
LogP2.25
Rot. Bonds3

About (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate

(1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate (PubChem CID 142954445) has the molecular formula C16H15FN3O- and a molecular weight of 284.31 g/mol. Its IUPAC name is (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate.

Molecular Properties

Compound Name(1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate
PubChem CID142954445
Molecular FormulaC16H15FN3O-
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate
SMILES[H]/N=C(N)/N=C(\[O-])C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C16H16FN3O/c1-10(15(21)20-16(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H4,18,19,20,21)/p-1
InChIKeyOBLYINODDAVKJZ-UHFFFAOYSA-M
XLogP2.25
TPSA85.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate
CID 154561425
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium
CID 139088547
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
4-[(2R)-4,4-diphenylbut-3-en-2-yl]-2-fluoro-1-phenylbenzene
CID 101447551
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 19765938

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate?
The IUPAC name of (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate (CID 142954445) is (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate.
What is the SMILES notation for (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate?
The canonical SMILES for (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate is [H]/N=C(N)/N=C(\[O-])C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate?
The InChIKey is OBLYINODDAVKJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16FN3O/c1-10(15(21)20-16(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H4,18,19,20,21)/p-1.
What are the key properties of (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate?
(1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate has a molecular weight of 284.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate is sourced from PubChem (CID 142954445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).