3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide

C13H16BrClFNO — CID 107157516

IUPAC3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide
SMILESCC(C)CC(Cl)CNC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrClFNO/c1-8(2)3-11(15)7-17-13(18)9-4-10(14)6-12(16)5-9/h4-6,8,11H,3,7H2,1-2H3,(H,17,18)
InChIKeyAFMHSDOTQOYUMZ-UHFFFAOYSA-N
MW336.63 g/mol
LogP3.97
Rot. Bonds5

About 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide

3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide (PubChem CID 107157516) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide
PubChem CID107157516
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC Name3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide
SMILESCC(C)CC(Cl)CNC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrClFNO/c1-8(2)3-11(15)7-17-13(18)9-4-10(14)6-12(16)5-9/h4-6,8,11H,3,7H2,1-2H3,(H,17,18)
InChIKeyAFMHSDOTQOYUMZ-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

3,5-dibromo-N-(2-chlorobutyl)benzamide
CID 107975285
N-(2-aminobutyl)-3-bromo-5-fluorobenzamide
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N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide
CID 62666899
3-bromo-N-(3,3-difluoro-2-hydroxypropyl)-5-fluorobenzamide
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5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide
CID 114032738
3-bromo-5-fluoro-N-(2-methylpropoxy)benzamide
CID 115409989
3-bromo-5-fluoro-N-(3-hydroxypentyl)benzamide
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3-bromo-N-(2-bromo-2-phenylethyl)-5-fluorobenzamide
CID 114308397
3-bromo-5-fluoro-N-[2-(4-methylpiperidin-1-yl)propyl]benzamide
CID 110620744
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832
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CID 103909431
N-[(2R)-2-(ethylamino)propyl]-3,5-difluorobenzamide
CID 120653813

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide (CID 107157516) is 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide is CC(C)CC(Cl)CNC(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide?
The InChIKey is AFMHSDOTQOYUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-8(2)3-11(15)7-17-13(18)9-4-10(14)6-12(16)5-9/h4-6,8,11H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide?
3-bromo-N-(2-chloro-4-methylpentyl)-5-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 3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide is sourced from PubChem (CID 107157516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).