N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide

C12H11BrF5NO2 — CID 126733631

IUPACN-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@](CF)(CCO)c1cc(Br)ccc1F)C(F)(F)F
InChIInChI=1S/C12H11BrF5NO2/c13-7-1-2-9(15)8(5-7)11(6-14,3-4-20)19-10(21)12(16,17)18/h1-2,5,20H,3-4,6H2,(H,19,21)/t11-/m1/s1
InChIKeyJMQUOZXQCNFTOV-LLVKDONJSA-N
MW376.12 g/mol
LogP2.81
Rot. Bonds5

About N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 126733631) has the molecular formula C12H11BrF5NO2 and a molecular weight of 376.12 g/mol. Its IUPAC name is N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID126733631
Molecular FormulaC12H11BrF5NO2
Molecular Weight376.12 g/mol
Exact Mass374.99
IUPAC NameN-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@](CF)(CCO)c1cc(Br)ccc1F)C(F)(F)F
InChIInChI=1S/C12H11BrF5NO2/c13-7-1-2-9(15)8(5-7)11(6-14,3-4-20)19-10(21)12(16,17)18/h1-2,5,20H,3-4,6H2,(H,19,21)/t11-/m1/s1
InChIKeyJMQUOZXQCNFTOV-LLVKDONJSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

benzyl N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 146342831
N-[2-(5-bromo-2-fluorophenyl)-1,3-dihydroxypropan-2-yl]-2-chloroacetamide
CID 66665606
2-(5-bromo-2-fluorophenyl)-2,2-difluoroethanol
CID 116841188
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
CID 66665738
2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
CID 150097607
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
2-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 110002590
4-amino-4-(5-bromo-2-fluorophenyl)-2,2-difluoropentan-1-ol
CID 71742847
3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 66666062
5-bromo-2-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772446
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide
CID 107844804

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide (CID 126733631) is N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@](CF)(CCO)c1cc(Br)ccc1F)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JMQUOZXQCNFTOV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H11BrF5NO2/c13-7-1-2-9(15)8(5-7)11(6-14,3-4-20)19-10(21)12(16,17)18/h1-2,5,20H,3-4,6H2,(H,19,21)/t11-/m1/s1.
What are the key properties of N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 376.12 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 126733631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).