3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol

C9H11F4NO2 — CID 101192929

IUPAC3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
SMILESOC1(C(F)(F)C(F)F)ON=C2CCCCC21
InChIInChI=1S/C9H11F4NO2/c10-7(11)8(12,13)9(15)5-3-1-2-4-6(5)14-16-9/h5,7,15H,1-4H2
InChIKeyCDEWRZLKNPVHIF-UHFFFAOYSA-N
MW241.18 g/mol
LogP2.15
Rot. Bonds2

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

3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol (PubChem CID 101192929) has the molecular formula C9H11F4NO2 and a molecular weight of 241.18 g/mol. Its IUPAC name is 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol.

Molecular Properties

Compound Name3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
PubChem CID101192929
Molecular FormulaC9H11F4NO2
Molecular Weight241.18 g/mol
Exact Mass241.07
IUPAC Name3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol
SMILESOC1(C(F)(F)C(F)F)ON=C2CCCCC21
InChIInChI=1S/C9H11F4NO2/c10-7(11)8(12,13)9(15)5-3-1-2-4-6(5)14-16-9/h5,7,15H,1-4H2
InChIKeyCDEWRZLKNPVHIF-UHFFFAOYSA-N
XLogP2.15
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol with MolForge

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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
(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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol?
The IUPAC name of 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol (CID 101192929) is 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol.
What is the SMILES notation for 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol?
The canonical SMILES for 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol is OC1(C(F)(F)C(F)F)ON=C2CCCCC21.
What is the InChIKey of 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol?
The InChIKey is CDEWRZLKNPVHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4NO2/c10-7(11)8(12,13)9(15)5-3-1-2-4-6(5)14-16-9/h5,7,15H,1-4H2.
What are the key properties of 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol?
3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol has a molecular weight of 241.18 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol is sourced from PubChem (CID 101192929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).