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

C13H10F13NO2 — CID 91872052

IUPAC3-(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
SMILESOC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON=C2CCCCC21
InChIInChI=1S/C13H10F13NO2/c14-8(15,7(28)5-3-1-2-4-6(5)27-29-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5,28H,1-4H2
InChIKeySPOZZOHANLQLMV-UHFFFAOYSA-N
MW459.20 g/mol
LogP4.99
Rot. Bonds5

About 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

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 (PubChem CID 91872052) has the molecular formula C13H10F13NO2 and a molecular weight of 459.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID91872052
Molecular FormulaC13H10F13NO2
Molecular Weight459.20 g/mol
Exact Mass459.05
IUPAC Name3-(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
SMILESOC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON=C2CCCCC21
InChIInChI=1S/C13H10F13NO2/c14-8(15,7(28)5-3-1-2-4-6(5)27-29-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5,28H,1-4H2
InChIKeySPOZZOHANLQLMV-UHFFFAOYSA-N
XLogP4.99
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Tetrafluoroethyl)-3a,4,5,6-tetrahydrocyclopenta[c][1,2]oxazol-3-ol
CID 91872147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON=C2CCCCC21.
What is the InChIKey of 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?
The InChIKey is SPOZZOHANLQLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F13NO2/c14-8(15,7(28)5-3-1-2-4-6(5)27-29-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5,28H,1-4H2.
What are the key properties of 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?
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 has a molecular weight of 459.20 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-ol is sourced from PubChem (CID 91872052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).