3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide

C12H14BrClFNO — CID 107956694

IUPAC3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide
SMILESCC(CCCCl)NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H14BrClFNO/c1-8(4-3-7-14)16-12(17)9-5-2-6-10(13)11(9)15/h2,5-6,8H,3-4,7H2,1H3,(H,16,17)
InChIKeySQFHEHUCSQAISJ-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.73
Rot. Bonds5

About 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide

3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide (PubChem CID 107956694) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide
PubChem CID107956694
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC Name3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide
SMILESCC(CCCCl)NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H14BrClFNO/c1-8(4-3-7-14)16-12(17)9-5-2-6-10(13)11(9)15/h2,5-6,8H,3-4,7H2,1H3,(H,16,17)
InChIKeySQFHEHUCSQAISJ-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.73
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-bromo-2-fluoro-N-(6-methylheptan-2-yl)benzamide
CID 107951723
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CID 106547482
3-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluorobenzamide
CID 106544532
3-bromo-2-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]benzamide
CID 106544298
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106355254
N-(5-chloropentan-2-yl)-2,6-difluorobenzamide
CID 114305791
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
N-(1-chloropropan-2-yl)-2,3-difluorobenzamide
CID 114299570
3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
CID 107951282
3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide
CID 107956695
2,3-difluoro-N-hexan-2-ylbenzamide
CID 55099872
2-bromo-N-(5-chloropentan-2-yl)furan-3-carboxamide
CID 106856137

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide (CID 107956694) is 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide is CC(CCCCl)NC(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide?
The InChIKey is SQFHEHUCSQAISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-8(4-3-7-14)16-12(17)9-5-2-6-10(13)11(9)15/h2,5-6,8H,3-4,7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide?
3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide has a molecular weight of 322.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 107956694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).