4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide

C12H12BrClF3NO — CID 166030746

IUPAC4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide
SMILESCN(CCCC(F)(F)F)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClF3NO/c1-18(6-2-5-12(15,16)17)11(19)9-4-3-8(13)7-10(9)14/h3-4,7H,2,5-6H2,1H3
InChIKeyXJHDXOBGPNYOAW-UHFFFAOYSA-N
MW358.59 g/mol
LogP4.52
Rot. Bonds4

About 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide

4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide (PubChem CID 166030746) has the molecular formula C12H12BrClF3NO and a molecular weight of 358.59 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide
PubChem CID166030746
Molecular FormulaC12H12BrClF3NO
Molecular Weight358.59 g/mol
Exact Mass356.97
IUPAC Name4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide
SMILESCN(CCCC(F)(F)F)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClF3NO/c1-18(6-2-5-12(15,16)17)11(19)9-4-3-8(13)7-10(9)14/h3-4,7H,2,5-6H2,1H3
InChIKeyXJHDXOBGPNYOAW-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide?
The IUPAC name of 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide (CID 166030746) is 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide.
What is the SMILES notation for 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide?
The canonical SMILES for 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide is CN(CCCC(F)(F)F)C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide?
The InChIKey is XJHDXOBGPNYOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3NO/c1-18(6-2-5-12(15,16)17)11(19)9-4-3-8(13)7-10(9)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide?
4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide has a molecular weight of 358.59 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)benzamide is sourced from PubChem (CID 166030746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).