2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide

C12H14BrClFNO — CID 115364720

IUPAC2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide
SMILESCC(C)(CCl)CNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H14BrClFNO/c1-12(2,6-14)7-16-11(17)9-5-8(15)3-4-10(9)13/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyFNSGLUKLWABHCX-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.58
Rot. Bonds4

About 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide

2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide (PubChem CID 115364720) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide
PubChem CID115364720
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC Name2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide
SMILESCC(C)(CCl)CNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H14BrClFNO/c1-12(2,6-14)7-16-11(17)9-5-8(15)3-4-10(9)13/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyFNSGLUKLWABHCX-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-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

2-bromo-N-(2,2-dimethylbutyl)-5-fluorobenzamide
CID 103461894
2-bromo-5-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 113258866
N-(2-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 81483150
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717
2-bromo-N-(2,3-dihydroxy-2-methylpropyl)-5-fluorobenzamide
CID 66169373
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
2-bromo-4-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 107994084
2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772342
N-(5-chloro-2,2-dimethylpentyl)-2,5-difluorobenzamide
CID 106144423
2-bromo-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 14002103
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide (CID 115364720) is 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide is CC(C)(CCl)CNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide?
The InChIKey is FNSGLUKLWABHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-12(2,6-14)7-16-11(17)9-5-8(15)3-4-10(9)13/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide?
2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide has a molecular weight of 322.61 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide is sourced from PubChem (CID 115364720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).