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

C13H16BrClFNO — CID 114300908

IUPAC2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide
SMILESCC(C)CC(CCl)NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrClFNO/c1-8(2)5-10(7-15)17-13(18)11-4-3-9(16)6-12(11)14/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18)
InChIKeyPXLILYJBAQJMIG-UHFFFAOYSA-N
MW336.63 g/mol
LogP3.97
Rot. Bonds5

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

2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide (PubChem CID 114300908) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide
PubChem CID114300908
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC Name2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide
SMILESCC(C)CC(CCl)NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrClFNO/c1-8(2)5-10(7-15)17-13(18)11-4-3-9(16)6-12(11)14/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18)
InChIKeyPXLILYJBAQJMIG-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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

2,4-dibromo-N-(1-chloro-4-methylpentan-2-yl)benzamide
CID 107941159
N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide
CID 113272540
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-[(2-bromo-4-fluorobenzoyl)amino]propanoic acid
CID 16778204
2-bromo-4-fluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51206303
(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493880
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175
methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61141421
ethyl 2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61498783
2-bromo-4-fluoro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46579861
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890
2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide
CID 113272456

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide (CID 114300908) is 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide is CC(C)CC(CCl)NC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide?
The InChIKey is PXLILYJBAQJMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-8(2)5-10(7-15)17-13(18)11-4-3-9(16)6-12(11)14/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide?
2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide has a molecular weight of 336.63 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 114300908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).