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

C14H10BrFN2O3 — CID 4885299

IUPAC4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrFN2O3/c15-12-6-3-10(7-13(12)18(20)21)14(19)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,19)
InChIKeyWKTPERXYZCKOLD-UHFFFAOYSA-N
MW353.15 g/mol
LogP3.43
Rot. Bonds4

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

4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide (PubChem CID 4885299) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
PubChem CID4885299
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrFN2O3/c15-12-6-3-10(7-13(12)18(20)21)14(19)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,19)
InChIKeyWKTPERXYZCKOLD-UHFFFAOYSA-N
XLogP3.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 53.43
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

4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 71377223
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61283343
4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106415790
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9495712
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
CID 62681826
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide (CID 4885299) is 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide is O=C(NCc1ccc(F)cc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The InChIKey is WKTPERXYZCKOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c15-12-6-3-10(7-13(12)18(20)21)14(19)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,19).
What are the key properties of 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide has a molecular weight of 353.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 4885299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).