3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide

C13H17BrFNO2 — CID 107300840

IUPAC3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
SMILESCN(CCCCCO)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H17BrFNO2/c1-16(8-3-2-4-9-17)13(18)10-6-5-7-11(14)12(10)15/h5-7,17H,2-4,8-9H2,1H3
InChIKeyNYWFGDOWNKRSDZ-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.82
Rot. Bonds6

About 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide

3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide (PubChem CID 107300840) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
PubChem CID107300840
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
SMILESCN(CCCCCO)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H17BrFNO2/c1-16(8-3-2-4-9-17)13(18)10-6-5-7-11(14)12(10)15/h5-7,17H,2-4,8-9H2,1H3
InChIKeyNYWFGDOWNKRSDZ-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(5-hydroxypentyl)-N,2-dimethylbenzamide
CID 107199925
3-bromo-2-fluoro-N,N-dimethylbenzamide
CID 59375042
3-bromo-2-fluoro-N-methyl-N-prop-2-enylbenzamide
CID 106547679
N-(5-bromopentyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 107206107
N-(5-hydroxypentyl)-2-iodo-N-methylbenzamide
CID 107199930
3-bromo-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107300854
2-ethylsulfonyl-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107202478
5-bromo-N-(5-hydroxypentyl)-N,2-dimethylbenzamide
CID 107199883
2,6-dihydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107329756
3-bromo-2-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 106544486
N-[3-(dimethylamino)propyl]-2,3-difluoro-N-methylbenzamide
CID 63694509
4-fluoro-N-(5-hydroxypentyl)-N,2-dimethylbenzamide
CID 107199071

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide?
The IUPAC name of 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide (CID 107300840) is 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide.
What is the SMILES notation for 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide?
The canonical SMILES for 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide is CN(CCCCCO)C(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide?
The InChIKey is NYWFGDOWNKRSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-16(8-3-2-4-9-17)13(18)10-6-5-7-11(14)12(10)15/h5-7,17H,2-4,8-9H2,1H3.
What are the key properties of 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide?
3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide has a molecular weight of 318.19 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide is sourced from PubChem (CID 107300840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).