(4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol

C15H14F7NO4 — CID 177065029

IUPAC(4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol
SMILESCO.O/C(=C1\CC(O)OC(c2cc(C(F)F)cc(C(F)F)c2)=N1)C(F)(F)F
InChIInChI=1S/C14H10F7NO3.CH4O/c15-11(16)5-1-6(12(17)18)3-7(2-5)13-22-8(4-9(23)25-13)10(24)14(19,20)21;1-2/h1-3,9,11-12,23-24H,4H2;2H,1H3/b10-8+;
InChIKeyRCZRGCKRSZJCQF-VRTOBVRTSA-N
MW405.27 g/mol
LogP3.99
Rot. Bonds3

About (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol

(4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol (PubChem CID 177065029) has the molecular formula C15H14F7NO4 and a molecular weight of 405.27 g/mol. Its IUPAC name is (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol.

Molecular Properties

Compound Name(4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol
PubChem CID177065029
Molecular FormulaC15H14F7NO4
Molecular Weight405.27 g/mol
Exact Mass405.08
IUPAC Name(4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol
SMILESCO.O/C(=C1\CC(O)OC(c2cc(C(F)F)cc(C(F)F)c2)=N1)C(F)(F)F
InChIInChI=1S/C14H10F7NO3.CH4O/c15-11(16)5-1-6(12(17)18)3-7(2-5)13-22-8(4-9(23)25-13)10(24)14(19,20)21;1-2/h1-3,9,11-12,23-24H,4H2;2H,1H3/b10-8+;
InChIKeyRCZRGCKRSZJCQF-VRTOBVRTSA-N
XLogP3.99
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol?
The IUPAC name of (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol (CID 177065029) is (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol.
What is the SMILES notation for (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol?
The canonical SMILES for (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol is CO.O/C(=C1\CC(O)OC(c2cc(C(F)F)cc(C(F)F)c2)=N1)C(F)(F)F.
What is the InChIKey of (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol?
The InChIKey is RCZRGCKRSZJCQF-VRTOBVRTSA-N. The full InChI is InChI=1S/C14H10F7NO3.CH4O/c15-11(16)5-1-6(12(17)18)3-7(2-5)13-22-8(4-9(23)25-13)10(24)14(19,20)21;1-2/h1-3,9,11-12,23-24H,4H2;2H,1H3/b10-8+;.
What are the key properties of (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol?
(4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol has a molecular weight of 405.27 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol is sourced from PubChem (CID 177065029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).