N-(5-bromopentyl)-2-fluoro-3-methylbenzamide

C13H17BrFNO — CID 107322114

IUPACN-(5-bromopentyl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCCCBr)c1F
InChIInChI=1S/C13H17BrFNO/c1-10-6-5-7-11(12(10)15)13(17)16-9-4-2-3-8-14/h5-7H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyJFYXKHQCRWADIZ-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.43
Rot. Bonds6

About N-(5-bromopentyl)-2-fluoro-3-methylbenzamide

N-(5-bromopentyl)-2-fluoro-3-methylbenzamide (PubChem CID 107322114) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-(5-bromopentyl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-2-fluoro-3-methylbenzamide
PubChem CID107322114
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-(5-bromopentyl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCCCBr)c1F
InChIInChI=1S/C13H17BrFNO/c1-10-6-5-7-11(12(10)15)13(17)16-9-4-2-3-8-14/h5-7H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyJFYXKHQCRWADIZ-UHFFFAOYSA-N
XLogP3.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(5-bromopentyl)-2-fluoro-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832
N-decyl-2-fluoro-3-methylbenzamide
CID 81479719
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
2-fluoro-N-(5-methoxypentyl)-3-methylbenzamide
CID 103764860
N-(3-bromopropyl)-2-methylbenzamide
CID 43133629
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
N-(4-bromobutyl)-5-fluoro-2-methylbenzamide
CID 106845986
N-(5-bromopentyl)-2,4-difluoro-5-methylbenzamide
CID 107322118
N-(6-bromohexyl)-2-fluoro-6-hydroxybenzamide
CID 114008519
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
N-(5-bromopentyl)-2,4-dimethylbenzamide
CID 107321862
N-(5-bromopentyl)-2,3-dichlorobenzamide
CID 107321695

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-2-fluoro-3-methylbenzamide?
The IUPAC name of N-(5-bromopentyl)-2-fluoro-3-methylbenzamide (CID 107322114) is N-(5-bromopentyl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(5-bromopentyl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-(5-bromopentyl)-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NCCCCCBr)c1F.
What is the InChIKey of N-(5-bromopentyl)-2-fluoro-3-methylbenzamide?
The InChIKey is JFYXKHQCRWADIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-10-6-5-7-11(12(10)15)13(17)16-9-4-2-3-8-14/h5-7H,2-4,8-9H2,1H3,(H,16,17).
What are the key properties of N-(5-bromopentyl)-2-fluoro-3-methylbenzamide?
N-(5-bromopentyl)-2-fluoro-3-methylbenzamide has a molecular weight of 302.19 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 107322114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).