2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide

C13H14Br2F3NO — CID 114371542

IUPAC2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H14Br2F3NO/c1-2-3-6-19(8-13(16,17)18)12(20)10-7-9(14)4-5-11(10)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyVAKMRSBWORTQMM-UHFFFAOYSA-N
MW417.06 g/mol
LogP5.02
Rot. Bonds5

About 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide

2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 114371542) has the molecular formula C13H14Br2F3NO and a molecular weight of 417.06 g/mol. Its IUPAC name is 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID114371542
Molecular FormulaC13H14Br2F3NO
Molecular Weight417.06 g/mol
Exact Mass414.94
IUPAC Name2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H14Br2F3NO/c1-2-3-6-19(8-13(16,17)18)12(20)10-7-9(14)4-5-11(10)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyVAKMRSBWORTQMM-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.06
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-amino-2-oxoethyl)-2,5-dibromo-N-butylbenzamide
CID 114371555
2-bromo-5-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60757036
3-bromo-N-butyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 60778389
2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 114371576
2-bromo-N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492061
2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 114375647
2,5-dibromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612246
N-butyl-2-fluoro-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 80719091
2-bromo-5-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 113351071
5-bromo-N-(2-hydroxyethyl)-2-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 107483375
N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 52637937
4-bromo-N,N-dibutyl-2-sulfanylbenzamide
CID 107022149

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide (CID 114371542) is 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide is CCCCN(CC(F)(F)F)C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is VAKMRSBWORTQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2F3NO/c1-2-3-6-19(8-13(16,17)18)12(20)10-7-9(14)4-5-11(10)15/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide?
2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 417.06 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 114371542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).