N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide

C12H15BrFNO2 — CID 106845988

IUPACN-(4-bromobutyl)-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCBr)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-17-11-5-4-9(8-10(11)14)12(16)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyJUJBJRGYAAJUCZ-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.74
Rot. Bonds6

About N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide

N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide (PubChem CID 106845988) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-3-fluoro-4-methoxybenzamide
PubChem CID106845988
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC NameN-(4-bromobutyl)-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCBr)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-17-11-5-4-9(8-10(11)14)12(16)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyJUJBJRGYAAJUCZ-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-(3-bromopropyl)-4-fluoro-3-methoxybenzamide
CID 81284858
3-fluoro-N-hex-5-ynyl-4-methoxybenzamide
CID 113256108
N-(2-aminoethyl)-3-fluoro-4-methoxybenzamide;hydrochloride
CID 119383983
N-(3-ethoxypropyl)-3-fluoro-4-methoxybenzamide
CID 99610658
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-fluoro-4-methoxy-N-[3-(4-methoxyphenoxy)propyl]benzamide
CID 86836580
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
N-(2-bromoethyl)-4-fluoro-3-methoxybenzamide
CID 81284787
3-fluoro-4-methoxy-N-(2-oxopropyl)benzamide
CID 64997274
N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 107233727
3-fluoro-4-methoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393720
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 27514924

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide (CID 106845988) is N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NCCCCBr)cc1F.
What is the InChIKey of N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide?
The InChIKey is JUJBJRGYAAJUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-17-11-5-4-9(8-10(11)14)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)-3-fluoro-4-methoxybenzamide?
N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide has a molecular weight of 304.16 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 106845988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).