(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

C11H11ClF3NO3 — CID 171187840

IUPAC(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1ccc([C@H]2NC(=O)OCC2(F)F)cc1F.Cl
InChIInChI=1S/C11H10F3NO3.ClH/c1-17-8-3-2-6(4-7(8)12)9-11(13,14)5-18-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m1./s1
InChIKeyZMSJUYZGHVQHCI-SBSPUUFOSA-N
MW297.66 g/mol
LogP2.67
Rot. Bonds2

About (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187840) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187840
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1ccc([C@H]2NC(=O)OCC2(F)F)cc1F.Cl
InChIInChI=1S/C11H10F3NO3.ClH/c1-17-8-3-2-6(4-7(8)12)9-11(13,14)5-18-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m1./s1
InChIKeyZMSJUYZGHVQHCI-SBSPUUFOSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186348
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171188929
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188543
(4R)-4-(4-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188409
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187469
(4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186964
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4R)-5,5-difluoro-4-(2-fluoro-6-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188488

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171187840) is (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is COc1ccc([C@H]2NC(=O)OCC2(F)F)cc1F.Cl.
What is the InChIKey of (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is ZMSJUYZGHVQHCI-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H10F3NO3.ClH/c1-17-8-3-2-6(4-7(8)12)9-11(13,14)5-18-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m1./s1.
What are the key properties of (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 297.66 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).