(2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide

C12H16F2NO2P — CID 46188706

IUPAC(2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide
SMILESC[C@@H]1NC(C)(C)CO[P@@]1(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H16F2NO2P/c1-8-15-12(2,3)7-17-18(8,16)11-5-9(13)4-10(14)6-11/h4-6,8,15H,7H2,1-3H3/t8-,18-/m1/s1
InChIKeyVTSHLHLFSHEADD-NTCNTBNZSA-N
MW275.24 g/mol
LogP2.61
Rot. Bonds1

About (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide

(2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide (PubChem CID 46188706) has the molecular formula C12H16F2NO2P and a molecular weight of 275.24 g/mol. Its IUPAC name is (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name(2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide
PubChem CID46188706
Molecular FormulaC12H16F2NO2P
Molecular Weight275.24 g/mol
Exact Mass275.09
IUPAC Name(2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide
SMILESC[C@@H]1NC(C)(C)CO[P@@]1(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H16F2NO2P/c1-8-15-12(2,3)7-17-18(8,16)11-5-9(13)4-10(14)6-11/h4-6,8,15H,7H2,1-3H3/t8-,18-/m1/s1
InChIKeyVTSHLHLFSHEADD-NTCNTBNZSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The IUPAC name of (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide (CID 46188706) is (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide.
What is the SMILES notation for (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The canonical SMILES for (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide is C[C@@H]1NC(C)(C)CO[P@@]1(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The InChIKey is VTSHLHLFSHEADD-NTCNTBNZSA-N. The full InChI is InChI=1S/C12H16F2NO2P/c1-8-15-12(2,3)7-17-18(8,16)11-5-9(13)4-10(14)6-11/h4-6,8,15H,7H2,1-3H3/t8-,18-/m1/s1.
What are the key properties of (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide?
(2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 275.24 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,5-difluorophenyl)-3,5,5-trimethyl-1,4,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 46188706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).