2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide

C9H8BrFN2O3 — CID 104513119

IUPAC2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
SMILESNC(=O)C(Br)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrFN2O3/c10-7(9(12)14)3-5-1-2-6(11)4-8(5)13(15)16/h1-2,4,7H,3H2,(H2,12,14)
InChIKeyPWSXPWAZVGIWPQ-UHFFFAOYSA-N
MW291.08 g/mol
LogP1.53
Rot. Bonds4

About 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide

2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide (PubChem CID 104513119) has the molecular formula C9H8BrFN2O3 and a molecular weight of 291.08 g/mol. Its IUPAC name is 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
PubChem CID104513119
Molecular FormulaC9H8BrFN2O3
Molecular Weight291.08 g/mol
Exact Mass289.97
IUPAC Name2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
SMILESNC(=O)C(Br)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrFN2O3/c10-7(9(12)14)3-5-1-2-6(11)4-8(5)13(15)16/h1-2,4,7H,3H2,(H2,12,14)
InChIKeyPWSXPWAZVGIWPQ-UHFFFAOYSA-N
XLogP1.53
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.08
LogP ≤ 51.53
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

methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
CID 170836910
[4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium
CID 142880322
1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene
CID 63352830
methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate
CID 112547272
2-bromo-3-(2-bromo-4-methyl-5-nitrophenyl)propanamide
CID 104815612
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854
1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165
(4-fluoro-2-nitrophenyl)urea
CID 69476086
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide?
The IUPAC name of 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide (CID 104513119) is 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide.
What is the SMILES notation for 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide?
The canonical SMILES for 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide is NC(=O)C(Br)Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide?
The InChIKey is PWSXPWAZVGIWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O3/c10-7(9(12)14)3-5-1-2-6(11)4-8(5)13(15)16/h1-2,4,7H,3H2,(H2,12,14).
What are the key properties of 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide?
2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide has a molecular weight of 291.08 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide is sourced from PubChem (CID 104513119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).