5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine

C19H18F6N4O — CID 78077691

IUPAC5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCC1(C)OC(N)=NC(C)(c2cc(Nc3cccc(C(F)(F)F)n3)ccc2F)C1(F)F
InChIInChI=1S/C19H18F6N4O/c1-16(2)19(24,25)17(3,29-15(26)30-16)11-9-10(7-8-12(11)20)27-14-6-4-5-13(28-14)18(21,22)23/h4-9H,1-3H3,(H2,26,29)(H,27,28)
InChIKeyXQDDHTJWANIBBY-UHFFFAOYSA-N
MW432.37 g/mol
LogP4.96
Rot. Bonds3

About 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine

5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine (PubChem CID 78077691) has the molecular formula C19H18F6N4O and a molecular weight of 432.37 g/mol. Its IUPAC name is 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine.

Molecular Properties

Compound Name5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine
PubChem CID78077691
Molecular FormulaC19H18F6N4O
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCC1(C)OC(N)=NC(C)(c2cc(Nc3cccc(C(F)(F)F)n3)ccc2F)C1(F)F
InChIInChI=1S/C19H18F6N4O/c1-16(2)19(24,25)17(3,29-15(26)30-16)11-9-10(7-8-12(11)20)27-14-6-4-5-13(28-14)18(21,22)23/h4-9H,1-3H3,(H2,26,29)(H,27,28)
InChIKeyXQDDHTJWANIBBY-UHFFFAOYSA-N
XLogP4.96
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine?
The IUPAC name of 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine (CID 78077691) is 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine.
What is the SMILES notation for 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine?
The canonical SMILES for 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine is CC1(C)OC(N)=NC(C)(c2cc(Nc3cccc(C(F)(F)F)n3)ccc2F)C1(F)F.
What is the InChIKey of 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine?
The InChIKey is XQDDHTJWANIBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O/c1-16(2)19(24,25)17(3,29-15(26)30-16)11-9-10(7-8-12(11)20)27-14-6-4-5-13(28-14)18(21,22)23/h4-9H,1-3H3,(H2,26,29)(H,27,28).
What are the key properties of 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine?
5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine has a molecular weight of 432.37 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-[2-fluoro-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine is sourced from PubChem (CID 78077691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).