2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide

C15H16FN3O — CID 50854012

IUPAC2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCC(C)n1ccc(/C=N\NC(=O)c2ccccc2F)c1
InChIInChI=1S/C15H16FN3O/c1-11(2)19-8-7-12(10-19)9-17-18-15(20)13-5-3-4-6-14(13)16/h3-11H,1-2H3,(H,18,20)/b17-9-
InChIKeyZVLLKKMWPIMHNN-MFOYZWKCSA-N
MW273.31 g/mol
LogP2.97
Rot. Bonds4

About 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide

2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide (PubChem CID 50854012) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
PubChem CID50854012
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCC(C)n1ccc(/C=N\NC(=O)c2ccccc2F)c1
InChIInChI=1S/C15H16FN3O/c1-11(2)19-8-7-12(10-19)9-17-18-15(20)13-5-3-4-6-14(13)16/h3-11H,1-2H3,(H,18,20)/b17-9-
InChIKeyZVLLKKMWPIMHNN-MFOYZWKCSA-N
XLogP2.97
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50854010
[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
CID 50853959
N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50853757
2-fluoro-N-(furan-3-ylmethylideneamino)benzamide
CID 24819065
2-fluoro-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 6907981
N-[(4-ethylphenyl)methylideneamino]-2-fluorobenzamide
CID 2593298
2-fluoro-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2593233
2-fluoro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]benzamide
CID 7788018
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50853902
2-fluoro-N-[(4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 2330481
2-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 5108019
2-fluoro-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6907963

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The IUPAC name of 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide (CID 50854012) is 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide is CC(C)n1ccc(/C=N\NC(=O)c2ccccc2F)c1.
What is the InChIKey of 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The InChIKey is ZVLLKKMWPIMHNN-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-11(2)19-8-7-12(10-19)9-17-18-15(20)13-5-3-4-6-14(13)16/h3-11H,1-2H3,(H,18,20)/b17-9-.
What are the key properties of 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide has a molecular weight of 273.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 50854012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).