N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide

C13H16BrF2NO — CID 113497969

IUPACN-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide
SMILESCCC(Br)CCNC(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H16BrF2NO/c1-3-9(14)4-5-17-13(18)10-6-8(2)11(15)7-12(10)16/h6-7,9H,3-5H2,1-2H3,(H,17,18)
InChIKeyHQOVMXORPCFCDA-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.57
Rot. Bonds5

About N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide

N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide (PubChem CID 113497969) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide
PubChem CID113497969
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC NameN-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide
SMILESCCC(Br)CCNC(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H16BrF2NO/c1-3-9(14)4-5-17-13(18)10-6-8(2)11(15)7-12(10)16/h6-7,9H,3-5H2,1-2H3,(H,17,18)
InChIKeyHQOVMXORPCFCDA-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.57
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

N-(4-aminopentyl)-2,4-difluoro-5-methylbenzamide
CID 106122327
N-(5-bromopentyl)-2,4-difluoro-5-methylbenzamide
CID 107322118
2,4-difluoro-N-(1-hydroxypentan-3-yl)-5-methylbenzamide
CID 109478990
N-(3-bromopentyl)-4-hydroxy-3-methylbenzamide
CID 107673205
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluoro-5-methylbenzamide
CID 106254991
2-bromo-N-(3-bromopentyl)furan-3-carboxamide
CID 106856213
5-amino-N-(3-hydroxypentyl)-2,4-dimethylbenzamide
CID 102705958
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956
N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide
CID 113249764
N-(3-bromobutyl)-2,4-difluorobenzamide
CID 114312638
N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide
CID 117044369
1-(2,4-difluoro-5-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309423

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide?
The IUPAC name of N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide (CID 113497969) is N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide.
What is the SMILES notation for N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide?
The canonical SMILES for N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide is CCC(Br)CCNC(=O)c1cc(C)c(F)cc1F.
What is the InChIKey of N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide?
The InChIKey is HQOVMXORPCFCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-3-9(14)4-5-17-13(18)10-6-8(2)11(15)7-12(10)16/h6-7,9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide?
N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide has a molecular weight of 320.18 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopentyl)-2,4-difluoro-5-methylbenzamide is sourced from PubChem (CID 113497969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).