3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol

C9H12F3NO2 — CID 101463309

IUPAC3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol
SMILESOC1(C(F)(F)F)ON=C2CCCCCC21
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)8(14)6-4-2-1-3-5-7(6)13-15-8/h6,14H,1-5H2
InChIKeyNTPULKLWYAUCMD-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.20
Rot. Bonds

About 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol

3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol (PubChem CID 101463309) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol.

Molecular Properties

Compound Name3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol
PubChem CID101463309
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol
SMILESOC1(C(F)(F)F)ON=C2CCCCCC21
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)8(14)6-4-2-1-3-5-7(6)13-15-8/h6,14H,1-5H2
InChIKeyNTPULKLWYAUCMD-UHFFFAOYSA-N
XLogP2.20
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.20
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
(3S,3aS)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 7171789
(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-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol
CID 12965265
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)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 101192929
3-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
CID 101192930

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol?
The IUPAC name of 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol (CID 101463309) is 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol.
What is the SMILES notation for 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol?
The canonical SMILES for 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol is OC1(C(F)(F)F)ON=C2CCCCCC21.
What is the InChIKey of 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol?
The InChIKey is NTPULKLWYAUCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c10-9(11,12)8(14)6-4-2-1-3-5-7(6)13-15-8/h6,14H,1-5H2.
What are the key properties of 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol?
3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol has a molecular weight of 223.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c][1,2]oxazol-3-ol is sourced from PubChem (CID 101463309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).