N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide

C12H13BrF3NO — CID 66607981

IUPACN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(C)=O
InChIInChI=1S/C12H13BrF3NO/c1-3-17(8(2)18)7-9-6-10(12(14,15)16)4-5-11(9)13/h4-6H,3,7H2,1-2H3
InChIKeyCEWXZYYZQOAZOV-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.84
Rot. Bonds3

About N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide

N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide (PubChem CID 66607981) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide
PubChem CID66607981
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(C)=O
InChIInChI=1S/C12H13BrF3NO/c1-3-17(8(2)18)7-9-6-10(12(14,15)16)4-5-11(9)13/h4-6H,3,7H2,1-2H3
InChIKeyCEWXZYYZQOAZOV-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide?
The IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide (CID 66607981) is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide.
What is the SMILES notation for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide?
The canonical SMILES for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide is CCN(Cc1cc(C(F)(F)F)ccc1Br)C(C)=O.
What is the InChIKey of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide?
The InChIKey is CEWXZYYZQOAZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-3-17(8(2)18)7-9-6-10(12(14,15)16)4-5-11(9)13/h4-6H,3,7H2,1-2H3.
What are the key properties of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide?
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide has a molecular weight of 324.14 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylacetamide is sourced from PubChem (CID 66607981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).