(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C18H13F8N3O2 — CID 90372937

IUPAC(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3cc(C(F)(F)F)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H13F8N3O2/c19-8-16(7-13(18(24,25)26)31-15(27)29-16)11-6-10(1-2-12(11)20)30-14-5-9(3-4-28-14)17(21,22)23/h1-6,13H,7-8H2,(H2,27,29)/t13-,16+/m0/s1
InChIKeyIEZGFSJHDOMVTB-XJKSGUPXSA-N
MW455.31 g/mol
LogP4.86
Rot. Bonds4

About (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90372937) has the molecular formula C18H13F8N3O2 and a molecular weight of 455.31 g/mol. Its IUPAC name is (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90372937
Molecular FormulaC18H13F8N3O2
Molecular Weight455.31 g/mol
Exact Mass455.09
IUPAC Name(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3cc(C(F)(F)F)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H13F8N3O2/c19-8-16(7-13(18(24,25)26)31-15(27)29-16)11-6-10(1-2-12(11)20)30-14-5-9(3-4-28-14)17(21,22)23/h1-6,13H,7-8H2,(H2,27,29)/t13-,16+/m0/s1
InChIKeyIEZGFSJHDOMVTB-XJKSGUPXSA-N
XLogP4.86
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90372937) is (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Oc3cc(C(F)(F)F)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is IEZGFSJHDOMVTB-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H13F8N3O2/c19-8-16(7-13(18(24,25)26)31-15(27)29-16)11-6-10(1-2-12(11)20)30-14-5-9(3-4-28-14)17(21,22)23/h1-6,13H,7-8H2,(H2,27,29)/t13-,16+/m0/s1.
What are the key properties of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 455.31 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90372937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).