N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide

C13H16BrClFNO — CID 114177751

IUPACN-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H16BrClFNO/c1-8(2)11(6-7-14)17-13(18)9-4-3-5-10(16)12(9)15/h3-5,8,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyNZQRJPFDANGANR-UHFFFAOYSA-N
MW336.63 g/mol
LogP4.02
Rot. Bonds5

About N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide

N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide (PubChem CID 114177751) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide
PubChem CID114177751
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H16BrClFNO/c1-8(2)11(6-7-14)17-13(18)9-4-3-5-10(16)12(9)15/h3-5,8,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyNZQRJPFDANGANR-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 81461590
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106355254
2,3-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103751041
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106354949
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
2,3-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249315
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
2-chloro-3-fluoro-N-(2-hydroxy-3-methylbutyl)benzamide
CID 113268438
N-(1-amino-4-methylpentan-2-yl)-2-chloro-3-fluorobenzamide
CID 81461199
3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid
CID 75513392

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide (CID 114177751) is N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide is CC(C)C(CCBr)NC(=O)c1cccc(F)c1Cl.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide?
The InChIKey is NZQRJPFDANGANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-8(2)11(6-7-14)17-13(18)9-4-3-5-10(16)12(9)15/h3-5,8,11H,6-7H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide?
N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide has a molecular weight of 336.63 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide is sourced from PubChem (CID 114177751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).