(4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

C10H8Cl2F3NO2 — CID 171186574

IUPAC(4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2cc(F)ccc2Cl)C(F)(F)CO1
InChIInChI=1S/C10H7ClF3NO2.ClH/c11-7-2-1-5(12)3-6(7)8-10(13,14)4-17-9(16)15-8;/h1-3,8H,4H2,(H,15,16);1H/t8-;/m0./s1
InChIKeyPMEAQROTBFFQTH-QRPNPIFTSA-N
MW302.08 g/mol
LogP3.32
Rot. Bonds1

About (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186574) has the molecular formula C10H8Cl2F3NO2 and a molecular weight of 302.08 g/mol. Its IUPAC name is (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186574
Molecular FormulaC10H8Cl2F3NO2
Molecular Weight302.08 g/mol
Exact Mass300.99
IUPAC Name(4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2cc(F)ccc2Cl)C(F)(F)CO1
InChIInChI=1S/C10H7ClF3NO2.ClH/c11-7-2-1-5(12)3-6(7)8-10(13,14)4-17-9(16)15-8;/h1-3,8H,4H2,(H,15,16);1H/t8-;/m0./s1
InChIKeyPMEAQROTBFFQTH-QRPNPIFTSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188059
(4R)-4-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186576
(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186566
(4R)-4-(2,4-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187618
(4S)-5,5-difluoro-4-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186960
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4R)-4-(3,6-dichloro-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188814
(4R)-4-(4-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188409
(4R)-4-(2-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187982
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822
(4R)-4-(2-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186570

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171186574) is (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@@H](c2cc(F)ccc2Cl)C(F)(F)CO1.
What is the InChIKey of (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is PMEAQROTBFFQTH-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H7ClF3NO2.ClH/c11-7-2-1-5(12)3-6(7)8-10(13,14)4-17-9(16)15-8;/h1-3,8H,4H2,(H,15,16);1H/t8-;/m0./s1.
What are the key properties of (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 302.08 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).