N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide

C12H14ClFN2O3 — CID 113485000

IUPACN-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide
SMILESCC(CCl)C(C)NC(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O3/c1-7(6-13)8(2)15-12(17)10-4-3-9(14)5-11(10)16(18)19/h3-5,7-8H,6H2,1-2H3,(H,15,17)
InChIKeyUCZMXBUJMKKMLH-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.73
Rot. Bonds5

About N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide

N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide (PubChem CID 113485000) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide
PubChem CID113485000
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC NameN-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide
SMILESCC(CCl)C(C)NC(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O3/c1-7(6-13)8(2)15-12(17)10-4-3-9(14)5-11(10)16(18)19/h3-5,7-8H,6H2,1-2H3,(H,15,17)
InChIKeyUCZMXBUJMKKMLH-UHFFFAOYSA-N
XLogP2.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.73
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-[(2S)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzamide
CID 120506353
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
CID 113426444
N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide
CID 97309297
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
CID 103152653
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119525524
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide (CID 113485000) is N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide is CC(CCl)C(C)NC(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide?
The InChIKey is UCZMXBUJMKKMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-7(6-13)8(2)15-12(17)10-4-3-9(14)5-11(10)16(18)19/h3-5,7-8H,6H2,1-2H3,(H,15,17).
What are the key properties of N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide?
N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide has a molecular weight of 288.71 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 113485000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).