4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide

C18H14FN3O — CID 3722683

IUPAC4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O/c19-15-10-8-14(9-11-15)18(23)21-20-13-17-7-4-12-22(17)16-5-2-1-3-6-16/h1-13H,(H,21,23)
InChIKeyRKAACXLJHIRTBS-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.38
Rot. Bonds4

About 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide

4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide (PubChem CID 3722683) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
PubChem CID3722683
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O/c19-15-10-8-14(9-11-15)18(23)21-20-13-17-7-4-12-22(17)16-5-2-1-3-6-16/h1-13H,(H,21,23)
InChIKeyRKAACXLJHIRTBS-UHFFFAOYSA-N
XLogP3.38
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 126029104
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126239658
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
CID 124545717
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 957187
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
3-methoxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 4685961

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide (CID 3722683) is 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide is O=C(NN=Cc1cccn1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide?
The InChIKey is RKAACXLJHIRTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c19-15-10-8-14(9-11-15)18(23)21-20-13-17-7-4-12-22(17)16-5-2-1-3-6-16/h1-13H,(H,21,23).
What are the key properties of 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide?
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide has a molecular weight of 307.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 3722683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).