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

C18H17ClF3N3O — CID 71008647

IUPAC4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCC1(C)OC(N)=NC(C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F
InChIInChI=1S/C18H17ClF3N3O/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)
InChIKeyCCRWORTYUGFOFM-UHFFFAOYSA-N
MW383.80 g/mol
LogP4.52
Rot. Bonds2

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

4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine (PubChem CID 71008647) has the molecular formula C18H17ClF3N3O and a molecular weight of 383.80 g/mol. Its IUPAC name is 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.

Molecular Properties

Compound Name4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
PubChem CID71008647
Molecular FormulaC18H17ClF3N3O
Molecular Weight383.80 g/mol
Exact Mass383.10
IUPAC Name4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCC1(C)OC(N)=NC(C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F
InChIInChI=1S/C18H17ClF3N3O/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)
InChIKeyCCRWORTYUGFOFM-UHFFFAOYSA-N
XLogP4.52
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The IUPAC name of 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine (CID 71008647) is 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.
What is the SMILES notation for 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The canonical SMILES for 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is CC1(C)OC(N)=NC(C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F.
What is the InChIKey of 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The InChIKey is CCRWORTYUGFOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O/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).
What are the key properties of 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine has a molecular weight of 383.80 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is sourced from PubChem (CID 71008647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).