N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide

C14H10BrFN2O3 — CID 62681826

IUPACN-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
SMILESO=C(NCc1cccc(Br)c1)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H10BrFN2O3/c15-11-3-1-2-9(6-11)8-17-14(19)10-4-5-13(18(20)21)12(16)7-10/h1-7H,8H2,(H,17,19)
InChIKeyPCNLGLBNNPMNJD-UHFFFAOYSA-N
MW353.15 g/mol
LogP3.43
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide

N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide (PubChem CID 62681826) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
PubChem CID62681826
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC NameN-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
SMILESO=C(NCc1cccc(Br)c1)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H10BrFN2O3/c15-11-3-1-2-9(6-11)8-17-14(19)10-4-5-13(18(20)21)12(16)7-10/h1-7H,8H2,(H,17,19)
InChIKeyPCNLGLBNNPMNJD-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

N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
3-fluoro-N-[(3-methylphenyl)methyl]-4-nitrobenzamide
CID 62681809
3-amino-N-[(3-bromophenyl)methyl]-4-fluorobenzamide
CID 61400953
N-[(3-bromophenyl)methyl]-2-chloro-6-nitrobenzamide
CID 63659649
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9495712
3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 63302478
N-[(3-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534010
3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
CID 82991880
N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide (CID 62681826) is N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide is O=C(NCc1cccc(Br)c1)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide?
The InChIKey is PCNLGLBNNPMNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c15-11-3-1-2-9(6-11)8-17-14(19)10-4-5-13(18(20)21)12(16)7-10/h1-7H,8H2,(H,17,19).
What are the key properties of N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide?
N-[(3-bromophenyl)methyl]-3-fluoro-4-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 N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 62681826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).