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

C10H8BrClF3NO2 — CID 171186201

IUPAC(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc(Br)cc2F)C(F)(F)CO1
InChIInChI=1S/C10H7BrF3NO2.ClH/c11-5-1-2-6(7(12)3-5)8-10(13,14)4-17-9(16)15-8;/h1-3,8H,4H2,(H,15,16);1H/t8-;/m0./s1
InChIKeyJXHTVUPLQSSHRL-QRPNPIFTSA-N
MW346.53 g/mol
LogP3.43
Rot. Bonds1

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

(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186201) has the molecular formula C10H8BrClF3NO2 and a molecular weight of 346.53 g/mol. Its IUPAC name is (4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186201
Molecular FormulaC10H8BrClF3NO2
Molecular Weight346.53 g/mol
Exact Mass344.94
IUPAC Name(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc(Br)cc2F)C(F)(F)CO1
InChIInChI=1S/C10H7BrF3NO2.ClH/c11-5-1-2-6(7(12)3-5)8-10(13,14)4-17-9(16)15-8;/h1-3,8H,4H2,(H,15,16);1H/t8-;/m0./s1
InChIKeyJXHTVUPLQSSHRL-QRPNPIFTSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171186201) is (4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@@H](c2ccc(Br)cc2F)C(F)(F)CO1.
What is the InChIKey of (4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is JXHTVUPLQSSHRL-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H7BrF3NO2.ClH/c11-5-1-2-6(7(12)3-5)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-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 346.53 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).