N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide

C14H10BrFN2O3 — CID 114307308

IUPACN-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(Nc1cccc(CBr)c1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H10BrFN2O3/c15-8-9-2-1-3-10(6-9)17-14(19)12-5-4-11(18(20)21)7-13(12)16/h1-7H,8H2,(H,17,19)
InChIKeyFDWAPJPNWMVYJV-UHFFFAOYSA-N
MW353.15 g/mol
LogP3.88
Rot. Bonds4

About N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide

N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide (PubChem CID 114307308) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide
PubChem CID114307308
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC NameN-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(Nc1cccc(CBr)c1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H10BrFN2O3/c15-8-9-2-1-3-10(6-9)17-14(19)12-5-4-11(18(20)21)7-13(12)16/h1-7H,8H2,(H,17,19)
InChIKeyFDWAPJPNWMVYJV-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
N-(3-chloro-4-hydroxyphenyl)-2-fluoro-4-nitrobenzamide
CID 63948000
2-amino-N-(3-bromophenyl)-5-nitrobenzamide
CID 62156590
5-bromo-2-fluoro-N-(3-nitrophenyl)benzamide
CID 9410966
N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113273956
N-[3-(bromomethyl)phenyl]-2,5-dichlorobenzamide
CID 114307198
2-chloro-4,5-difluoro-N-(3-nitrophenyl)benzamide
CID 797365
N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzamide
CID 55167424
2-amino-3-fluoro-N-(3-nitrophenyl)benzamide
CID 62650434
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
N-(2-bromo-3-pyridinyl)-2-fluoro-4-nitrobenzamide
CID 103819257

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide (CID 114307308) is N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide is O=C(Nc1cccc(CBr)c1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide?
The InChIKey is FDWAPJPNWMVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c15-8-9-2-1-3-10(6-9)17-14(19)12-5-4-11(18(20)21)7-13(12)16/h1-7H,8H2,(H,17,19).
What are the key properties of N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide?
N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide has a molecular weight of 353.15 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 114307308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).