3-bromo-2-chloro-N-hexylbenzamide

C13H17BrClNO — CID 103975214

IUPAC3-bromo-2-chloro-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H17BrClNO/c1-2-3-4-5-9-16-13(17)10-7-6-8-11(14)12(10)15/h6-8H,2-5,9H2,1H3,(H,16,17)
InChIKeyTWZULEYCGCVJHB-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.41
Rot. Bonds6

About 3-bromo-2-chloro-N-hexylbenzamide

3-bromo-2-chloro-N-hexylbenzamide (PubChem CID 103975214) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-hexylbenzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-hexylbenzamide
PubChem CID103975214
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name3-bromo-2-chloro-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H17BrClNO/c1-2-3-4-5-9-16-13(17)10-7-6-8-11(14)12(10)15/h6-8H,2-5,9H2,1H3,(H,16,17)
InChIKeyTWZULEYCGCVJHB-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-chloro-N-(4-hydroxybutyl)benzamide
CID 106842310
3-bromo-2-chloro-N-(2-hydroxyethyl)benzamide
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2-chloro-N-undecylbenzamide
CID 3373978
3-chloro-2-fluoro-N-nonylbenzamide
CID 91722725
3-chloro-2-fluoro-N-tetradecylbenzamide
CID 91722769
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046
1-(3-bromo-2-chlorophenyl)nonan-1-one
CID 114966915
2-amino-N-dodecylbenzamide
CID 54099396
2,3-difluoro-N-pentylbenzamide
CID 62649821
3-bromo-2-chloro-N-(2,2-dimethylbutyl)benzamide
CID 103461936
2,3-dimethyl-N-octadecylbenzamide
CID 174462915
N-decyl-2-fluoro-3-methylbenzamide
CID 81479719

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-hexylbenzamide?
The IUPAC name of 3-bromo-2-chloro-N-hexylbenzamide (CID 103975214) is 3-bromo-2-chloro-N-hexylbenzamide.
What is the SMILES notation for 3-bromo-2-chloro-N-hexylbenzamide?
The canonical SMILES for 3-bromo-2-chloro-N-hexylbenzamide is CCCCCCNC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-hexylbenzamide?
The InChIKey is TWZULEYCGCVJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-2-3-4-5-9-16-13(17)10-7-6-8-11(14)12(10)15/h6-8H,2-5,9H2,1H3,(H,16,17).
What are the key properties of 3-bromo-2-chloro-N-hexylbenzamide?
3-bromo-2-chloro-N-hexylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-hexylbenzamide is sourced from PubChem (CID 103975214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).