N-(4-bromobutyl)-5-fluoro-2-methylbenzamide

C12H15BrFNO — CID 106845986

IUPACN-(4-bromobutyl)-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NCCCCBr
InChIInChI=1S/C12H15BrFNO/c1-9-4-5-10(14)8-11(9)12(16)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyIERUJBREADBUSC-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.04
Rot. Bonds5

About N-(4-bromobutyl)-5-fluoro-2-methylbenzamide

N-(4-bromobutyl)-5-fluoro-2-methylbenzamide (PubChem CID 106845986) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is N-(4-bromobutyl)-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-5-fluoro-2-methylbenzamide
PubChem CID106845986
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC NameN-(4-bromobutyl)-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NCCCCBr
InChIInChI=1S/C12H15BrFNO/c1-9-4-5-10(14)8-11(9)12(16)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyIERUJBREADBUSC-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.04
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'}

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Related Compounds

5-fluoro-N-(6-hydroxyhexyl)-2-methylbenzamide
CID 103919616
2-bromo-N-(5-bromopentyl)-5-fluorobenzamide
CID 107322000
N-(5-amino-5-oxopentyl)-5-fluoro-2-methylbenzamide
CID 84594465
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
N-(6-bromohexyl)-5-chloro-2-methylbenzamide
CID 107847963
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-2-methylbenzamide
CID 114309490
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
5-fluoro-2-methyl-N-pent-4-ynylbenzamide
CID 103708979
N-(5-bromopentyl)-2-fluoro-3-methylbenzamide
CID 107322114
N-(5-bromopentyl)-2,4-difluoro-5-methylbenzamide
CID 107322118
5-fluoro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzamide
CID 113364744

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-5-fluoro-2-methylbenzamide?
The IUPAC name of N-(4-bromobutyl)-5-fluoro-2-methylbenzamide (CID 106845986) is N-(4-bromobutyl)-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(4-bromobutyl)-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-(4-bromobutyl)-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-5-fluoro-2-methylbenzamide?
The InChIKey is IERUJBREADBUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-9-4-5-10(14)8-11(9)12(16)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of N-(4-bromobutyl)-5-fluoro-2-methylbenzamide?
N-(4-bromobutyl)-5-fluoro-2-methylbenzamide has a molecular weight of 288.16 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 106845986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).