2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide

C11H10BrF4NO — CID 79039788

IUPAC2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
SMILESO=C(NCCCC(F)(F)F)c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrF4NO/c12-9-6-7(13)2-3-8(9)10(18)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5H2,(H,17,18)
InChIKeyDZUQWGLJDBVHFN-UHFFFAOYSA-N
MW328.10 g/mol
LogP3.66
Rot. Bonds4

About 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide

2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide (PubChem CID 79039788) has the molecular formula C11H10BrF4NO and a molecular weight of 328.10 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
PubChem CID79039788
Molecular FormulaC11H10BrF4NO
Molecular Weight328.10 g/mol
Exact Mass326.99
IUPAC Name2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
SMILESO=C(NCCCC(F)(F)F)c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrF4NO/c12-9-6-7(13)2-3-8(9)10(18)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5H2,(H,17,18)
InChIKeyDZUQWGLJDBVHFN-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.10
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
2-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839346
2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
CID 43596377
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60668704
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175
5-amino-2-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 115514877
N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
CID 77036778
2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 83120854
2-bromo-N-[2-(ethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119507213

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide (CID 79039788) is 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide is O=C(NCCCC(F)(F)F)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide?
The InChIKey is DZUQWGLJDBVHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF4NO/c12-9-6-7(13)2-3-8(9)10(18)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5H2,(H,17,18).
What are the key properties of 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide?
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide has a molecular weight of 328.10 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide is sourced from PubChem (CID 79039788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).