N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide

C13H12BrF3N2O2 — CID 103193410

IUPACN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide
SMILESCC(C)C(C#N)C(=O)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H12BrF3N2O2/c1-7(2)9(6-18)12(20)19-10-4-3-8(14)5-11(10)21-13(15,16)17/h3-5,7,9H,1-2H3,(H,19,20)
InChIKeyUZHCTBCKUIBIRQ-UHFFFAOYSA-N
MW365.15 g/mol
LogP4.08
Rot. Bonds4

About N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide

N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide (PubChem CID 103193410) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide
PubChem CID103193410
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide
SMILESCC(C)C(C#N)C(=O)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H12BrF3N2O2/c1-7(2)9(6-18)12(20)19-10-4-3-8(14)5-11(10)21-13(15,16)17/h3-5,7,9H,1-2H3,(H,19,20)
InChIKeyUZHCTBCKUIBIRQ-UHFFFAOYSA-N
XLogP4.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]butanamide
CID 103193041
N-(5-bromo-2-chlorophenyl)-2-cyano-3-methylbutanamide
CID 55132641
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]pent-4-enamide
CID 103193279
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
CID 123231356
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
CID 99793528
3-[4-bromo-2-(trifluoromethoxy)anilino]-2-methylpropanamide
CID 103193128
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide
CID 103193297
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide (CID 103193410) is N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide is CC(C)C(C#N)C(=O)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide?
The InChIKey is UZHCTBCKUIBIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c1-7(2)9(6-18)12(20)19-10-4-3-8(14)5-11(10)21-13(15,16)17/h3-5,7,9H,1-2H3,(H,19,20).
What are the key properties of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide?
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide has a molecular weight of 365.15 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide is sourced from PubChem (CID 103193410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).