(4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride

C10H7ClF5NO2 — CID 171185872

IUPAC(4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2c(F)c(F)c(F)c(F)c2F)CCO1
InChIInChI=1S/C10H6F5NO2.ClH/c11-5-4(3-1-2-18-10(17)16-3)6(12)8(14)9(15)7(5)13;/h3H,1-2H2,(H,16,17);1H/t3-;/m0./s1
InChIKeyUPMOCEKICAWSBU-DFWYDOINSA-N
MW303.61 g/mol
LogP2.97
Rot. Bonds1

About (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185872) has the molecular formula C10H7ClF5NO2 and a molecular weight of 303.61 g/mol. Its IUPAC name is (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185872
Molecular FormulaC10H7ClF5NO2
Molecular Weight303.61 g/mol
Exact Mass303.01
IUPAC Name(4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2c(F)c(F)c(F)c(F)c2F)CCO1
InChIInChI=1S/C10H6F5NO2.ClH/c11-5-4(3-1-2-18-10(17)16-3)6(12)8(14)9(15)7(5)13;/h3H,1-2H2,(H,16,17);1H/t3-;/m0./s1
InChIKeyUPMOCEKICAWSBU-DFWYDOINSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one
CID 171185840
(4S)-4-(4-chloro-2,6-difluorophenyl)-1,3-oxazinan-2-one
CID 171185912
(4R)-4-(3,5-difluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184997
(4R)-4-(2,6-difluoro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185407
(4R)-4-(2,4,5-trifluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185200
(4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one
CID 171185725
(4R)-4-(2-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184835
(4R)-4-(3-fluorophenyl)-1,3-oxazinan-2-one
CID 130642910
(4S)-4-(2,5-difluorophenyl)-1,3-oxazinan-2-one
CID 171185621
(4S)-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185519
(4R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171184954
(4R)-4-(2-fluoro-4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 131255263

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171185872) is (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@H](c2c(F)c(F)c(F)c(F)c2F)CCO1.
What is the InChIKey of (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is UPMOCEKICAWSBU-DFWYDOINSA-N. The full InChI is InChI=1S/C10H6F5NO2.ClH/c11-5-4(3-1-2-18-10(17)16-3)6(12)8(14)9(15)7(5)13;/h3H,1-2H2,(H,16,17);1H/t3-;/m0./s1.
What are the key properties of (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 303.61 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).