3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol

C10H8F9NO2 — CID 12965265

IUPAC3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol
SMILESOC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON=C2CCCC21
InChIInChI=1S/C10H8F9NO2/c11-7(12,8(13,14)9(15,16)10(17,18)19)6(21)4-2-1-3-5(4)20-22-6/h4,21H,1-3H2
InChIKeyAECSFAIEKJSLSU-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.33
Rot. Bonds3

About 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol

3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol (PubChem CID 12965265) has the molecular formula C10H8F9NO2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol
PubChem CID12965265
Molecular FormulaC10H8F9NO2
Molecular Weight345.16 g/mol
Exact Mass345.04
IUPAC Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol
SMILESOC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON=C2CCCC21
InChIInChI=1S/C10H8F9NO2/c11-7(12,8(13,14)9(15,16)10(17,18)19)6(21)4-2-1-3-5(4)20-22-6/h4,21H,1-3H2
InChIKeyAECSFAIEKJSLSU-UHFFFAOYSA-N
XLogP3.33
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazol-6a-ol
CID 10512040
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
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
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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol (CID 12965265) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol is OC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON=C2CCCC21.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol?
The InChIKey is AECSFAIEKJSLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F9NO2/c11-7(12,8(13,14)9(15,16)10(17,18)19)6(21)4-2-1-3-5(4)20-22-6/h4,21H,1-3H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol?
3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol has a molecular weight of 345.16 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol is sourced from PubChem (CID 12965265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).