N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide

C12H13BrF3NO2 — CID 106244860

IUPACN-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
SMILESCOCC(Br)CCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-19-6-8(13)2-3-17-12(18)7-4-9(14)11(16)10(15)5-7/h4-5,8H,2-3,6H2,1H3,(H,17,18)
InChIKeyXFAYKQIVIGHODW-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.63
Rot. Bonds6

About N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide

N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide (PubChem CID 106244860) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
PubChem CID106244860
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
SMILESCOCC(Br)CCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-19-6-8(13)2-3-17-12(18)7-4-9(14)11(16)10(15)5-7/h4-5,8H,2-3,6H2,1H3,(H,17,18)
InChIKeyXFAYKQIVIGHODW-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244885
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
5-bromo-N-(3-bromo-4-methoxybutyl)thiophene-3-carboxamide
CID 106244834
N-(3-bromo-4-methoxybutyl)pyrimidine-5-carboxamide
CID 106244827
N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
CID 106244861
N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
CID 114163322
N-(3-bromo-4-methoxybutyl)-3-methoxy-4-methylbenzamide
CID 106245135
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956
N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
CID 106244762
2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
CID 114163364
3,4,5-trifluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 104578530
N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide
CID 106245278

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide (CID 106244860) is N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide is COCC(Br)CCNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide?
The InChIKey is XFAYKQIVIGHODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-19-6-8(13)2-3-17-12(18)7-4-9(14)11(16)10(15)5-7/h4-5,8H,2-3,6H2,1H3,(H,17,18).
What are the key properties of N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide?
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide has a molecular weight of 340.14 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 106244860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).