[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

C20H21F2NO3 — CID 16722244

IUPAC[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOCC12CO[C@H](c3ccccc3CF)N1[C@H](c1ccccc1CF)OC2
InChIInChI=1S/C20H21F2NO3/c21-9-14-5-1-3-7-16(14)18-23-19(17-8-4-2-6-15(17)10-22)26-13-20(23,11-24)12-25-18/h1-8,18-19,24H,9-13H2/t18-,19+,20?
InChIKeyMGEAFYISGIAZEV-YOFSQIOKSA-N
MW361.39 g/mol
LogP3.42
Rot. Bonds5

About [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (PubChem CID 16722244) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.

Molecular Properties

Compound Name[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
PubChem CID16722244
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOCC12CO[C@H](c3ccccc3CF)N1[C@H](c1ccccc1CF)OC2
InChIInChI=1S/C20H21F2NO3/c21-9-14-5-1-3-7-16(14)18-23-19(17-8-4-2-6-15(17)10-22)26-13-20(23,11-24)12-25-18/h1-8,18-19,24H,9-13H2/t18-,19+,20?
InChIKeyMGEAFYISGIAZEV-YOFSQIOKSA-N
XLogP3.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The IUPAC name of [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (CID 16722244) is [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.
What is the SMILES notation for [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The canonical SMILES for [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is OCC12CO[C@H](c3ccccc3CF)N1[C@H](c1ccccc1CF)OC2.
What is the InChIKey of [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The InChIKey is MGEAFYISGIAZEV-YOFSQIOKSA-N. The full InChI is InChI=1S/C20H21F2NO3/c21-9-14-5-1-3-7-16(14)18-23-19(17-8-4-2-6-15(17)10-22)26-13-20(23,11-24)12-25-18/h1-8,18-19,24H,9-13H2/t18-,19+,20?.
What are the key properties of [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol has a molecular weight of 361.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is sourced from PubChem (CID 16722244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).