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

C21H23F2NO3 — CID 16722227

IUPAC2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
SMILESOCCC12CO[C@H](c3cccc(CF)c3)N1[C@H](c1cccc(CF)c1)OC2
InChIInChI=1S/C21H23F2NO3/c22-11-15-3-1-5-17(9-15)19-24-20(18-6-2-4-16(10-18)12-23)27-14-21(24,7-8-25)13-26-19/h1-6,9-10,19-20,25H,7-8,11-14H2/t19-,20+,21?
InChIKeyJWDQJKQYLAMOCJ-WCRBZPEASA-N
MW375.42 g/mol
LogP3.81
Rot. Bonds6

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

2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol (PubChem CID 16722227) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
PubChem CID16722227
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
SMILESOCCC12CO[C@H](c3cccc(CF)c3)N1[C@H](c1cccc(CF)c1)OC2
InChIInChI=1S/C21H23F2NO3/c22-11-15-3-1-5-17(9-15)19-24-20(18-6-2-4-16(10-18)12-23)27-14-21(24,7-8-25)13-26-19/h1-6,9-10,19-20,25H,7-8,11-14H2/t19-,20+,21?
InChIKeyJWDQJKQYLAMOCJ-WCRBZPEASA-N
XLogP3.81
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol?
The IUPAC name of 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol (CID 16722227) is 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol.
What is the SMILES notation for 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol?
The canonical SMILES for 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol is OCCC12CO[C@H](c3cccc(CF)c3)N1[C@H](c1cccc(CF)c1)OC2.
What is the InChIKey of 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol?
The InChIKey is JWDQJKQYLAMOCJ-WCRBZPEASA-N. The full InChI is InChI=1S/C21H23F2NO3/c22-11-15-3-1-5-17(9-15)19-24-20(18-6-2-4-16(10-18)12-23)27-14-21(24,7-8-25)13-26-19/h1-6,9-10,19-20,25H,7-8,11-14H2/t19-,20+,21?.
What are the key properties of 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol?
2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol has a molecular weight of 375.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol is sourced from PubChem (CID 16722227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).