(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C12H10F6N2O — CID 86732225

IUPAC(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H10F6N2O/c13-5-11(6-2-1-3-7(14)9(6)15)4-8(12(16,17)18)21-10(19)20-11/h1-3,8H,4-5H2,(H2,19,20)/t8-,11+/m0/s1
InChIKeyLOUSTHMYLLHIRJ-GZMMTYOYSA-N
MW312.21 g/mol
LogP2.80
Rot. Bonds2

About (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732225) has the molecular formula C12H10F6N2O and a molecular weight of 312.21 g/mol. Its IUPAC name is (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86732225
Molecular FormulaC12H10F6N2O
Molecular Weight312.21 g/mol
Exact Mass312.07
IUPAC Name(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H10F6N2O/c13-5-11(6-2-1-3-7(14)9(6)15)4-8(12(16,17)18)21-10(19)20-11/h1-3,8H,4-5H2,(H2,19,20)/t8-,11+/m0/s1
InChIKeyLOUSTHMYLLHIRJ-GZMMTYOYSA-N
XLogP2.80
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732225) is (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is LOUSTHMYLLHIRJ-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H10F6N2O/c13-5-11(6-2-1-3-7(14)9(6)15)4-8(12(16,17)18)21-10(19)20-11/h1-3,8H,4-5H2,(H2,19,20)/t8-,11+/m0/s1.
What are the key properties of (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 312.21 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).