N-[(4-fluorophenyl)methyl]-3-nitrobenzamide

C14H11FN2O3 — CID 737682

IUPACN-[(4-fluorophenyl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11FN2O3/c15-12-6-4-10(5-7-12)9-16-14(18)11-2-1-3-13(8-11)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyWIHWJPMZBDWCFJ-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.66
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-3-nitrobenzamide

N-[(4-fluorophenyl)methyl]-3-nitrobenzamide (PubChem CID 737682) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-nitrobenzamide
PubChem CID737682
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC NameN-[(4-fluorophenyl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11FN2O3/c15-12-6-4-10(5-7-12)9-16-14(18)11-2-1-3-13(8-11)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyWIHWJPMZBDWCFJ-UHFFFAOYSA-N
XLogP2.66
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774047
1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea
CID 55502907
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-nitrobenzamide (CID 737682) is N-[(4-fluorophenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-nitrobenzamide is O=C(NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The InChIKey is WIHWJPMZBDWCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3/c15-12-6-4-10(5-7-12)9-16-14(18)11-2-1-3-13(8-11)17(19)20/h1-8H,9H2,(H,16,18).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide has a molecular weight of 274.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 737682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).