(3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol

C8H10F3NO2 — CID 7171789

IUPAC(3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
SMILESO[C@]1(C(F)(F)F)ON=C2CCCC[C@@H]21
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12-14-7/h5,13H,1-4H2/t5-,7-/m0/s1
InChIKeyJQNKEFXTOKUFER-FSPLSTOPSA-N
MW209.17 g/mol
LogP1.81
Rot. Bonds

About (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol

(3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol (PubChem CID 7171789) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol.

Molecular Properties

Compound Name(3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
PubChem CID7171789
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name(3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
SMILESO[C@]1(C(F)(F)F)ON=C2CCCC[C@@H]21
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12-14-7/h5,13H,1-4H2/t5-,7-/m0/s1
InChIKeyJQNKEFXTOKUFER-FSPLSTOPSA-N
XLogP1.81
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Trifluoromethyl-3,3a,4,5,6,7-hexahydrobenzo[c]isoxazol-3-ol
CID 2760748
3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c][1,2]oxazol-3-ol
CID 42643487
3-(Trifluoromethyl)-3,3a,4,5,6,7,8,9-octahydrocycloocta[c][1,2]oxazol-3-ol
CID 71427260
3-(Trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol
CID 101463309
4-Hydroxyimino-1-(1,1,2,2,2-pentafluoroethyl)cyclohexan-1-ol
CID 163295641
(3R,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 7171790
(3S,3aR)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 7171791
(3R,3aR)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 7171792
3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 91872051
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 91872052
3-(1,1,2,2-Tetrafluoroethyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol
CID 91872147
3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 101192929

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol?
The IUPAC name of (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol (CID 7171789) is (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol.
What is the SMILES notation for (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol?
The canonical SMILES for (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol is O[C@]1(C(F)(F)F)ON=C2CCCC[C@@H]21.
What is the InChIKey of (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol?
The InChIKey is JQNKEFXTOKUFER-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H10F3NO2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12-14-7/h5,13H,1-4H2/t5-,7-/m0/s1.
What are the key properties of (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol?
(3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol has a molecular weight of 209.17 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol is sourced from PubChem (CID 7171789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).