3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide

C14H12FN3O3 — CID 82991671

IUPAC3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCc2ccccc2F)c1
InChIInChI=1S/C14H12FN3O3/c15-11-4-2-1-3-10(11)8-17-12-7-9(14(16)19)5-6-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19)
InChIKeyLLPJFFIBSHAACA-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.44
Rot. Bonds5

About 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide

3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide (PubChem CID 82991671) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
PubChem CID82991671
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCc2ccccc2F)c1
InChIInChI=1S/C14H12FN3O3/c15-11-4-2-1-3-10(11)8-17-12-7-9(14(16)19)5-6-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19)
InChIKeyLLPJFFIBSHAACA-UHFFFAOYSA-N
XLogP2.44
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
CID 82991880
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
CID 33473873
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
3-fluoro-4-nitrobenzamide
CID 11423967
4-fluoro-3-[(3-fluoro-2-hydroxyphenyl)methylamino]benzamide
CID 115951237
4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
CID 56803428
3-fluoro-4-nitrobenzamide;urea
CID 162262537
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
CID 9112520
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide?
The IUPAC name of 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide (CID 82991671) is 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide is NC(=O)c1ccc([N+](=O)[O-])c(NCc2ccccc2F)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide?
The InChIKey is LLPJFFIBSHAACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c15-11-4-2-1-3-10(11)8-17-12-7-9(14(16)19)5-6-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19).
What are the key properties of 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide?
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide has a molecular weight of 289.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide is sourced from PubChem (CID 82991671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).