1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone

C16H17F3N2O3 — CID 86819193

IUPAC1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N2O3/c1-10(22)20-6-2-3-12(20)15(23)21-7-8-24-14-5-4-11(9-13(14)21)16(17,18)19/h4-5,9,12H,2-3,6-8H2,1H3/t12-/m0/s1
InChIKeyQFIBEODKXJTJOV-LBPRGKRZSA-N
MW342.32 g/mol
LogP2.44
Rot. Bonds1

About 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 86819193) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID86819193
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N2O3/c1-10(22)20-6-2-3-12(20)15(23)21-7-8-24-14-5-4-11(9-13(14)21)16(17,18)19/h4-5,9,12H,2-3,6-8H2,1H3/t12-/m0/s1
InChIKeyQFIBEODKXJTJOV-LBPRGKRZSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone (CID 86819193) is 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1C(=O)N1CCOc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QFIBEODKXJTJOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-10(22)20-6-2-3-12(20)15(23)21-7-8-24-14-5-4-11(9-13(14)21)16(17,18)19/h4-5,9,12H,2-3,6-8H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 342.32 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86819193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).