(4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one

C10H8F3NO2 — CID 171185725

IUPAC(4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2ccc(F)c(F)c2F)CCO1
InChIInChI=1S/C10H8F3NO2/c11-6-2-1-5(8(12)9(6)13)7-3-4-16-10(15)14-7/h1-2,7H,3-4H2,(H,14,15)/t7-/m0/s1
InChIKeyFDQAHLZVQPINDL-ZETCQYMHSA-N
MW231.17 g/mol
LogP2.27
Rot. Bonds1

About (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one

(4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one (PubChem CID 171185725) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one
PubChem CID171185725
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name(4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2ccc(F)c(F)c2F)CCO1
InChIInChI=1S/C10H8F3NO2/c11-6-2-1-5(8(12)9(6)13)7-3-4-16-10(15)14-7/h1-2,7H,3-4H2,(H,14,15)/t7-/m0/s1
InChIKeyFDQAHLZVQPINDL-ZETCQYMHSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one (CID 171185725) is (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one is O=C1N[C@H](c2ccc(F)c(F)c2F)CCO1.
What is the InChIKey of (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is FDQAHLZVQPINDL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-6-2-1-5(8(12)9(6)13)7-3-4-16-10(15)14-7/h1-2,7H,3-4H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one?
(4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 231.17 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171185725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).