(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide

C15H17BrF3N3O3 — CID 159924354

IUPAC(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
SMILESCC(C)C(N)=O.N#Cc1ccc(NC(=O)[C@@H](O)CBr)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2.C4H9NO/c12-4-9(18)10(19)17-7-2-1-6(5-16)8(3-7)11(13,14)15;1-3(2)4(5)6/h1-3,9,18H,4H2,(H,17,19);3H,1-2H3,(H2,5,6)/t9-;/m0./s1
InChIKeyNYUVRTVJZLBUDG-FVGYRXGTSA-N
MW424.22 g/mol
LogP2.40
Rot. Bonds4

About (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide

(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide (PubChem CID 159924354) has the molecular formula C15H17BrF3N3O3 and a molecular weight of 424.22 g/mol. Its IUPAC name is (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
PubChem CID159924354
Molecular FormulaC15H17BrF3N3O3
Molecular Weight424.22 g/mol
Exact Mass423.04
IUPAC Name(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
SMILESCC(C)C(N)=O.N#Cc1ccc(NC(=O)[C@@H](O)CBr)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2.C4H9NO/c12-4-9(18)10(19)17-7-2-1-6(5-16)8(3-7)11(13,14)15;1-3(2)4(5)6/h1-3,9,18H,4H2,(H,17,19);3H,1-2H3,(H2,5,6)/t9-;/m0./s1
InChIKeyNYUVRTVJZLBUDG-FVGYRXGTSA-N
XLogP2.40
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide?
The IUPAC name of (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide (CID 159924354) is (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide.
What is the SMILES notation for (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide?
The canonical SMILES for (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide is CC(C)C(N)=O.N#Cc1ccc(NC(=O)[C@@H](O)CBr)cc1C(F)(F)F.
What is the InChIKey of (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide?
The InChIKey is NYUVRTVJZLBUDG-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2.C4H9NO/c12-4-9(18)10(19)17-7-2-1-6(5-16)8(3-7)11(13,14)15;1-3(2)4(5)6/h1-3,9,18H,4H2,(H,17,19);3H,1-2H3,(H2,5,6)/t9-;/m0./s1.
What are the key properties of (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide?
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide has a molecular weight of 424.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide is sourced from PubChem (CID 159924354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).