(4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

C10H7Cl3F3NO2 — CID 171188814

IUPAC(4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2c(Cl)ccc(Cl)c2F)C(F)(F)CO1
InChIInChI=1S/C10H6Cl2F3NO2.ClH/c11-4-1-2-5(12)7(13)6(4)8-10(14,15)3-18-9(17)16-8;/h1-2,8H,3H2,(H,16,17);1H/t8-;/m1./s1
InChIKeyKITBSZDXPFTRJC-DDWIOCJRSA-N
MW336.52 g/mol
LogP3.97
Rot. Bonds1

About (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

(4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188814) has the molecular formula C10H7Cl3F3NO2 and a molecular weight of 336.52 g/mol. Its IUPAC name is (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188814
Molecular FormulaC10H7Cl3F3NO2
Molecular Weight336.52 g/mol
Exact Mass334.95
IUPAC Name(4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2c(Cl)ccc(Cl)c2F)C(F)(F)CO1
InChIInChI=1S/C10H6Cl2F3NO2.ClH/c11-4-1-2-5(12)7(13)6(4)8-10(14,15)3-18-9(17)16-8;/h1-2,8H,3H2,(H,16,17);1H/t8-;/m1./s1
InChIKeyKITBSZDXPFTRJC-DDWIOCJRSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.97
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 (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171188814) is (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@H](c2c(Cl)ccc(Cl)c2F)C(F)(F)CO1.
What is the InChIKey of (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is KITBSZDXPFTRJC-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H6Cl2F3NO2.ClH/c11-4-1-2-5(12)7(13)6(4)8-10(14,15)3-18-9(17)16-8;/h1-2,8H,3H2,(H,16,17);1H/t8-;/m1./s1.
What are the key properties of (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 336.52 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).