3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide

C12H14BrClFNO — CID 107956695

IUPAC3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide
SMILESCC(CCCCl)NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrClFNO/c1-8(3-2-6-14)16-12(17)9-4-5-11(15)10(13)7-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyXHJRNURYKHDIST-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.73
Rot. Bonds5

About 3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide

3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide (PubChem CID 107956695) 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)-4-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide
PubChem CID107956695
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC Name3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide
SMILESCC(CCCCl)NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrClFNO/c1-8(3-2-6-14)16-12(17)9-4-5-11(15)10(13)7-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyXHJRNURYKHDIST-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-4-chloro-N-(5-chloropentan-2-yl)benzamide
CID 107993905
3-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 107953084
3-bromo-N-[1-(diethylamino)propan-2-yl]-4-fluorobenzamide
CID 113244838
3-chloro-N-(5-chloropentan-2-yl)benzamide
CID 114305976
3,5-dichloro-N-(5-chloropentan-2-yl)benzamide
CID 114305934
3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide
CID 114305932
3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide
CID 107956694
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407
3-bromo-4-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103706997
N-(5-chloropentan-2-yl)-2,6-difluorobenzamide
CID 114305791
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387
N-(5-chloropentan-2-yl)-4-(difluoromethoxy)benzamide
CID 114305939

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide?
The IUPAC name of 3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide (CID 107956695) is 3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide is CC(CCCCl)NC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide?
The InChIKey is XHJRNURYKHDIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-8(3-2-6-14)16-12(17)9-4-5-11(15)10(13)7-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide?
3-bromo-N-(5-chloropentan-2-yl)-4-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)-4-fluorobenzamide is sourced from PubChem (CID 107956695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).