(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine

C15H17F2NO2 — CID 157405725

IUPAC(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine
SMILESCC1=N[C@](CF)(c2ccccc2F)[C@H]2[C@H](C)OC[C@H]2O1
InChIInChI=1S/C15H17F2NO2/c1-9-14-13(7-19-9)20-10(2)18-15(14,8-16)11-5-3-4-6-12(11)17/h3-6,9,13-14H,7-8H2,1-2H3/t9-,13+,14-,15+/m0/s1
InChIKeyBIGHQHHQIQXKOJ-FESTWEEDSA-N
MW281.30 g/mol
LogP2.84
Rot. Bonds2

About (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine

(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine (PubChem CID 157405725) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine.

Molecular Properties

Compound Name(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine
PubChem CID157405725
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine
SMILESCC1=N[C@](CF)(c2ccccc2F)[C@H]2[C@H](C)OC[C@H]2O1
InChIInChI=1S/C15H17F2NO2/c1-9-14-13(7-19-9)20-10(2)18-15(14,8-16)11-5-3-4-6-12(11)17/h3-6,9,13-14H,7-8H2,1-2H3/t9-,13+,14-,15+/m0/s1
InChIKeyBIGHQHHQIQXKOJ-FESTWEEDSA-N
XLogP2.84
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine?
The IUPAC name of (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine (CID 157405725) is (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine.
What is the SMILES notation for (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine?
The canonical SMILES for (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine is CC1=N[C@](CF)(c2ccccc2F)[C@H]2[C@H](C)OC[C@H]2O1.
What is the InChIKey of (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine?
The InChIKey is BIGHQHHQIQXKOJ-FESTWEEDSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-9-14-13(7-19-9)20-10(2)18-15(14,8-16)11-5-3-4-6-12(11)17/h3-6,9,13-14H,7-8H2,1-2H3/t9-,13+,14-,15+/m0/s1.
What are the key properties of (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine?
(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine has a molecular weight of 281.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,5-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine is sourced from PubChem (CID 157405725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).