N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide

C14H18BrFN2O3 — CID 106288125

IUPACN-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
SMILESCCC(CC)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H18BrFN2O3/c1-3-9(4-2)12(15)8-17-14(19)11-6-5-10(18(20)21)7-13(11)16/h5-7,9,12H,3-4,8H2,1-2H3,(H,17,19)
InChIKeyUETODJAPWXWGOV-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.66
Rot. Bonds7

About N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide

N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide (PubChem CID 106288125) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
PubChem CID106288125
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC NameN-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
SMILESCCC(CC)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H18BrFN2O3/c1-3-9(4-2)12(15)8-17-14(19)11-6-5-10(18(20)21)7-13(11)16/h5-7,9,12H,3-4,8H2,1-2H3,(H,17,19)
InChIKeyUETODJAPWXWGOV-UHFFFAOYSA-N
XLogP3.66
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.66
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-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide
CID 87021093
2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
CID 111485080
N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186
N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide (CID 106288125) is N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide is CCC(CC)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide?
The InChIKey is UETODJAPWXWGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-3-9(4-2)12(15)8-17-14(19)11-6-5-10(18(20)21)7-13(11)16/h5-7,9,12H,3-4,8H2,1-2H3,(H,17,19).
What are the key properties of N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide?
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide has a molecular weight of 361.21 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 106288125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).