(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane

C15H18BrF3N2O2 — CID 155732291

IUPAC(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane
SMILESCC.Cc1cc(C#N)c(C(F)(F)F)cc1NC(=O)[C@@](C)(O)CBr
InChIInChI=1S/C13H12BrF3N2O2.C2H6/c1-7-3-8(5-18)9(13(15,16)17)4-10(7)19-11(20)12(2,21)6-14;1-2/h3-4,21H,6H2,1-2H3,(H,19,20);1-2H3/t12-;/m0./s1
InChIKeyRULNJWREDWNZNT-YDALLXLXSA-N
MW395.22 g/mol
LogP4.00
Rot. Bonds3

About (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane

(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane (PubChem CID 155732291) has the molecular formula C15H18BrF3N2O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane.

Molecular Properties

Compound Name(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane
PubChem CID155732291
Molecular FormulaC15H18BrF3N2O2
Molecular Weight395.22 g/mol
Exact Mass394.05
IUPAC Name(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane
SMILESCC.Cc1cc(C#N)c(C(F)(F)F)cc1NC(=O)[C@@](C)(O)CBr
InChIInChI=1S/C13H12BrF3N2O2.C2H6/c1-7-3-8(5-18)9(13(15,16)17)4-10(7)19-11(20)12(2,21)6-14;1-2/h3-4,21H,6H2,1-2H3,(H,19,20);1-2H3/t12-;/m0./s1
InChIKeyRULNJWREDWNZNT-YDALLXLXSA-N
XLogP4.00
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405499
N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane
CID 155732273
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168520302
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide
CID 155350772
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756279
(2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 146315100
(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 167451822
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate
CID 68958667
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253

Frequently Asked Questions

What is the IUPAC name of (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane?
The IUPAC name of (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane (CID 155732291) is (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane.
What is the SMILES notation for (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane?
The canonical SMILES for (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane is CC.Cc1cc(C#N)c(C(F)(F)F)cc1NC(=O)[C@@](C)(O)CBr.
What is the InChIKey of (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane?
The InChIKey is RULNJWREDWNZNT-YDALLXLXSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2.C2H6/c1-7-3-8(5-18)9(13(15,16)17)4-10(7)19-11(20)12(2,21)6-14;1-2/h3-4,21H,6H2,1-2H3,(H,19,20);1-2H3/t12-;/m0./s1.
What are the key properties of (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane?
(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane has a molecular weight of 395.22 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane is sourced from PubChem (CID 155732291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).