4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

C16H12ClF4N3O — CID 71008877

IUPAC4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESCC1(c2cc(-c3cncc(Cl)c3)c(F)cc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C16H12ClF4N3O/c1-15(16(20,21)7-25-14(22)24-15)11-3-10(12(18)4-13(11)19)8-2-9(17)6-23-5-8/h2-6H,7H2,1H3,(H2,22,24)
InChIKeyTXCNZPUAMBDNTJ-UHFFFAOYSA-N
MW373.74 g/mol
LogP3.88
Rot. Bonds2

About 4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 71008877) has the molecular formula C16H12ClF4N3O and a molecular weight of 373.74 g/mol. Its IUPAC name is 4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID71008877
Molecular FormulaC16H12ClF4N3O
Molecular Weight373.74 g/mol
Exact Mass373.06
IUPAC Name4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESCC1(c2cc(-c3cncc(Cl)c3)c(F)cc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C16H12ClF4N3O/c1-15(16(20,21)7-25-14(22)24-15)11-3-10(12(18)4-13(11)19)8-2-9(17)6-23-5-8/h2-6H,7H2,1H3,(H2,22,24)
InChIKeyTXCNZPUAMBDNTJ-UHFFFAOYSA-N
XLogP3.88
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.74
LogP ≤ 53.88
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)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of 4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (CID 71008877) is 4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for 4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for 4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is CC1(c2cc(-c3cncc(Cl)c3)c(F)cc2F)N=C(N)OCC1(F)F.
What is the InChIKey of 4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is TXCNZPUAMBDNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N3O/c1-15(16(20,21)7-25-14(22)24-15)11-3-10(12(18)4-13(11)19)8-2-9(17)6-23-5-8/h2-6H,7H2,1H3,(H2,22,24).
What are the key properties of 4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
4-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 373.74 g/mol, XLogP of 3.88, 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)-2,4-difluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 71008877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).