2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide

C12H13BrF3NO — CID 22708283

IUPAC2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)c1ccc(NC(=O)CBr)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO/c1-7(2)8-3-4-10(17-11(18)6-13)9(5-8)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyNQRCSCKEMYCSHI-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.16
Rot. Bonds3

About 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide

2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 22708283) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide
PubChem CID22708283
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)c1ccc(NC(=O)CBr)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO/c1-7(2)8-3-4-10(17-11(18)6-13)9(5-8)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyNQRCSCKEMYCSHI-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide (CID 22708283) is 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide is CC(C)c1ccc(NC(=O)CBr)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NQRCSCKEMYCSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-7(2)8-3-4-10(17-11(18)6-13)9(5-8)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide?
2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 324.14 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22708283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).