N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide

C12H14BrClFNO — CID 107994285

IUPACN-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide
SMILESCC(Br)C(C)(C)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14BrClFNO/c1-7(13)12(2,3)16-11(17)8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H,16,17)
InChIKeyXWVWBDABPLSJNY-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.77
Rot. Bonds3

About N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide

N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide (PubChem CID 107994285) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide
PubChem CID107994285
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC NameN-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide
SMILESCC(Br)C(C)(C)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14BrClFNO/c1-7(13)12(2,3)16-11(17)8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H,16,17)
InChIKeyXWVWBDABPLSJNY-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromo-4,4-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 114025307
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-4-chloro-3-fluorobenzamide
CID 107992396
N-(2-bromobutyl)-4-chloro-3-fluorobenzamide
CID 107994206
N-(1-bromo-2-phenylpropan-2-yl)-4-chloro-3-fluorobenzamide
CID 107994349
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
4-chloro-3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 107989597
3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid
CID 120532577
4-chloro-3-fluorobenzoic acid
CID 2736536
4-chloro-3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 103876641
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide?
The IUPAC name of N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide (CID 107994285) is N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide is CC(Br)C(C)(C)NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide?
The InChIKey is XWVWBDABPLSJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-7(13)12(2,3)16-11(17)8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H,16,17).
What are the key properties of N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide?
N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide has a molecular weight of 322.61 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 107994285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).