(4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one

C10H6ClF4NO2 — CID 171186937

IUPAC(4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2c(F)ccc(Cl)c2F)C(F)(F)CO1
InChIInChI=1S/C10H6ClF4NO2/c11-4-1-2-5(12)6(7(4)13)8-10(14,15)3-18-9(17)16-8/h1-2,8H,3H2,(H,16,17)/t8-/m0/s1
InChIKeyMGZZNVGIJHXLCJ-QMMMGPOBSA-N
MW283.61 g/mol
LogP3.03
Rot. Bonds1

About (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one

(4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171186937) has the molecular formula C10H6ClF4NO2 and a molecular weight of 283.61 g/mol. Its IUPAC name is (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171186937
Molecular FormulaC10H6ClF4NO2
Molecular Weight283.61 g/mol
Exact Mass283.00
IUPAC Name(4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2c(F)ccc(Cl)c2F)C(F)(F)CO1
InChIInChI=1S/C10H6ClF4NO2/c11-4-1-2-5(12)6(7(4)13)8-10(14,15)3-18-9(17)16-8/h1-2,8H,3H2,(H,16,17)/t8-/m0/s1
InChIKeyMGZZNVGIJHXLCJ-QMMMGPOBSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171186937) is (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one is O=C1N[C@@H](c2c(F)ccc(Cl)c2F)C(F)(F)CO1.
What is the InChIKey of (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is MGZZNVGIJHXLCJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H6ClF4NO2/c11-4-1-2-5(12)6(7(4)13)8-10(14,15)3-18-9(17)16-8/h1-2,8H,3H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 283.61 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171186937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).