N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide

C12H12BrFN2O3 — CID 113275950

IUPACN-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
SMILESO=C(NCC(Br)C1CC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H12BrFN2O3/c13-10(7-1-2-7)6-15-12(17)9-4-3-8(16(18)19)5-11(9)14/h3-5,7,10H,1-2,6H2,(H,15,17)
InChIKeyCYVJCALUMFSINS-UHFFFAOYSA-N
MW331.14 g/mol
LogP2.64
Rot. Bonds5

About N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide

N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide (PubChem CID 113275950) has the molecular formula C12H12BrFN2O3 and a molecular weight of 331.14 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
PubChem CID113275950
Molecular FormulaC12H12BrFN2O3
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
SMILESO=C(NCC(Br)C1CC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H12BrFN2O3/c13-10(7-1-2-7)6-15-12(17)9-4-3-8(16(18)19)5-11(9)14/h3-5,7,10H,1-2,6H2,(H,15,17)
InChIKeyCYVJCALUMFSINS-UHFFFAOYSA-N
XLogP2.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 52.64
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

N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
CID 113275982
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
CID 63298381
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide
CID 114313844
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-nitrobenzamide
CID 115301113
N-cyclopentyl-2-fluoro-4-nitrobenzamide
CID 61037803
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide (CID 113275950) is N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide is O=C(NCC(Br)C1CC1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide?
The InChIKey is CYVJCALUMFSINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O3/c13-10(7-1-2-7)6-15-12(17)9-4-3-8(16(18)19)5-11(9)14/h3-5,7,10H,1-2,6H2,(H,15,17).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide?
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide has a molecular weight of 331.14 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 113275950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).