3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide

C12H12BrF4NO — CID 103839347

IUPAC3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
SMILESO=C(NCCCCC(F)(F)F)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrF4NO/c13-9-7-8(3-4-10(9)14)11(19)18-6-2-1-5-12(15,16)17/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyTVKCFTVQHHLVPN-UHFFFAOYSA-N
MW342.13 g/mol
LogP4.05
Rot. Bonds5

About 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide

3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide (PubChem CID 103839347) has the molecular formula C12H12BrF4NO and a molecular weight of 342.13 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
PubChem CID103839347
Molecular FormulaC12H12BrF4NO
Molecular Weight342.13 g/mol
Exact Mass341.00
IUPAC Name3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
SMILESO=C(NCCCCC(F)(F)F)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrF4NO/c13-9-7-8(3-4-10(9)14)11(19)18-6-2-1-5-12(15,16)17/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyTVKCFTVQHHLVPN-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 54.05
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

3-bromo-4-fluoro-N-(6-iodohexyl)benzamide
CID 107956941
4-bromo-3-hydroxy-N-(4,4,4-trifluorobutyl)benzamide
CID 103873578
4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
CID 113339239
2-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839346
5-amino-2-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 115514877
4-amino-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
3-amino-N-(5,5,5-trifluoropentyl)benzamide
CID 113326624
3-bromo-N-(2-cyclohexylethyl)-4-fluorobenzamide
CID 107951613
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-fluoro-3-sulfanyl-N-(3,3,3-trifluoropropyl)benzamide
CID 107029487
2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide
CID 107033370
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
CID 115491577

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide (CID 103839347) is 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide is O=C(NCCCCC(F)(F)F)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide?
The InChIKey is TVKCFTVQHHLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF4NO/c13-9-7-8(3-4-10(9)14)11(19)18-6-2-1-5-12(15,16)17/h3-4,7H,1-2,5-6H2,(H,18,19).
What are the key properties of 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide?
3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide has a molecular weight of 342.13 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide is sourced from PubChem (CID 103839347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).