(4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride

C18H18Cl2F3N3O — CID 71008644

IUPAC(4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride
SMILESCC1(C)OC(N)=N[C@](C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F.Cl
InChIInChI=1S/C18H17ClF3N3O.ClH/c1-16(2)18(21,22)17(3,25-15(23)26-16)13-7-10(4-5-14(13)20)11-6-12(19)9-24-8-11;/h4-9H,1-3H3,(H2,23,25);1H/t17-;/m1./s1
InChIKeyPSWTZWWIOZPPKX-UNTBIKODSA-N
MW420.26 g/mol
LogP4.94
Rot. Bonds2

About (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride

(4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride (PubChem CID 71008644) has the molecular formula C18H18Cl2F3N3O and a molecular weight of 420.26 g/mol. Its IUPAC name is (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride.

Molecular Properties

Compound Name(4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride
PubChem CID71008644
Molecular FormulaC18H18Cl2F3N3O
Molecular Weight420.26 g/mol
Exact Mass419.08
IUPAC Name(4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride
SMILESCC1(C)OC(N)=N[C@](C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F.Cl
InChIInChI=1S/C18H17ClF3N3O.ClH/c1-16(2)18(21,22)17(3,25-15(23)26-16)13-7-10(4-5-14(13)20)11-6-12(19)9-24-8-11;/h4-9H,1-3H3,(H2,23,25);1H/t17-;/m1./s1
InChIKeyPSWTZWWIOZPPKX-UNTBIKODSA-N
XLogP4.94
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride?
The IUPAC name of (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride (CID 71008644) is (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride.
What is the SMILES notation for (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride?
The canonical SMILES for (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride is CC1(C)OC(N)=N[C@](C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F.Cl.
What is the InChIKey of (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride?
The InChIKey is PSWTZWWIOZPPKX-UNTBIKODSA-N. The full InChI is InChI=1S/C18H17ClF3N3O.ClH/c1-16(2)18(21,22)17(3,25-15(23)26-16)13-7-10(4-5-14(13)20)11-6-12(19)9-24-8-11;/h4-9H,1-3H3,(H2,23,25);1H/t17-;/m1./s1.
What are the key properties of (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride?
(4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride has a molecular weight of 420.26 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride is sourced from PubChem (CID 71008644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).