4-[(2-fluoro-6-nitroanilino)methyl]benzamide

C14H12FN3O3 — CID 81306059

IUPAC4-[(2-fluoro-6-nitroanilino)methyl]benzamide
SMILESNC(=O)c1ccc(CNc2c(F)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O3/c15-11-2-1-3-12(18(20)21)13(11)17-8-9-4-6-10(7-5-9)14(16)19/h1-7,17H,8H2,(H2,16,19)
InChIKeyYZZPDMPZEUHKDH-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.44
Rot. Bonds5

About 4-[(2-fluoro-6-nitroanilino)methyl]benzamide

4-[(2-fluoro-6-nitroanilino)methyl]benzamide (PubChem CID 81306059) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 4-[(2-fluoro-6-nitroanilino)methyl]benzamide.

Molecular Properties

Compound Name4-[(2-fluoro-6-nitroanilino)methyl]benzamide
PubChem CID81306059
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name4-[(2-fluoro-6-nitroanilino)methyl]benzamide
SMILESNC(=O)c1ccc(CNc2c(F)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O3/c15-11-2-1-3-12(18(20)21)13(11)17-8-9-4-6-10(7-5-9)14(16)19/h1-7,17H,8H2,(H2,16,19)
InChIKeyYZZPDMPZEUHKDH-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

4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
CID 107936238
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310609
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 112740585
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-6-nitroanilino)methyl]benzamide?
The IUPAC name of 4-[(2-fluoro-6-nitroanilino)methyl]benzamide (CID 81306059) is 4-[(2-fluoro-6-nitroanilino)methyl]benzamide.
What is the SMILES notation for 4-[(2-fluoro-6-nitroanilino)methyl]benzamide?
The canonical SMILES for 4-[(2-fluoro-6-nitroanilino)methyl]benzamide is NC(=O)c1ccc(CNc2c(F)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2-fluoro-6-nitroanilino)methyl]benzamide?
The InChIKey is YZZPDMPZEUHKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c15-11-2-1-3-12(18(20)21)13(11)17-8-9-4-6-10(7-5-9)14(16)19/h1-7,17H,8H2,(H2,16,19).
What are the key properties of 4-[(2-fluoro-6-nitroanilino)methyl]benzamide?
4-[(2-fluoro-6-nitroanilino)methyl]benzamide 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 4-[(2-fluoro-6-nitroanilino)methyl]benzamide is sourced from PubChem (CID 81306059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).