(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

C12H11F3N2O3 — CID 95165771

IUPAC(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)NCC(F)(F)F)n1c(=O)oc2ccccc21
InChIInChI=1S/C12H11F3N2O3/c1-7(10(18)16-6-12(13,14)15)17-8-4-2-3-5-9(8)20-11(17)19/h2-5,7H,6H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyLMYLLDBQBPFPLG-ZETCQYMHSA-N
MW288.23 g/mol
LogP1.83
Rot. Bonds3

About (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 95165771) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID95165771
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)NCC(F)(F)F)n1c(=O)oc2ccccc21
InChIInChI=1S/C12H11F3N2O3/c1-7(10(18)16-6-12(13,14)15)17-8-4-2-3-5-9(8)20-11(17)19/h2-5,7H,6H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyLMYLLDBQBPFPLG-ZETCQYMHSA-N
XLogP1.83
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]propanamide
CID 86769881
N-[3-(benzimidazol-1-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 75866987
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24611150
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 119063791
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 134036586
N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 154885804
N-[2-(4-chlorophenoxy)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 134006814
(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[(1S)-1-phenylethoxy]propyl]propanamide
CID 51649204
N-(4-ethylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886763
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24625588
N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 55710464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 95165771) is (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](C(=O)NCC(F)(F)F)n1c(=O)oc2ccccc21.
What is the InChIKey of (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is LMYLLDBQBPFPLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-7(10(18)16-6-12(13,14)15)17-8-4-2-3-5-9(8)20-11(17)19/h2-5,7H,6H2,1H3,(H,16,18)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 288.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 95165771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).