4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol

C14H19F3O2 — CID 58621728

IUPAC4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol
SMILESCC(O)(C1CCC2C3C=CC(C3)C2C1O)C(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-13(19,14(15,16)17)10-5-4-9-7-2-3-8(6-7)11(9)12(10)18/h2-3,7-12,18-19H,4-6H2,1H3
InChIKeyPUGBONRUSGSMJY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.51
Rot. Bonds1

About 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol

4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol (PubChem CID 58621728) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol
PubChem CID58621728
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol
SMILESCC(O)(C1CCC2C3C=CC(C3)C2C1O)C(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-13(19,14(15,16)17)10-5-4-9-7-2-3-8(6-7)11(9)12(10)18/h2-3,7-12,18-19H,4-6H2,1H3
InChIKeyPUGBONRUSGSMJY-UHFFFAOYSA-N
XLogP2.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol?
The IUPAC name of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol (CID 58621728) is 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol?
The canonical SMILES for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol is CC(O)(C1CCC2C3C=CC(C3)C2C1O)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol?
The InChIKey is PUGBONRUSGSMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2/c1-13(19,14(15,16)17)10-5-4-9-7-2-3-8(6-7)11(9)12(10)18/h2-3,7-12,18-19H,4-6H2,1H3.
What are the key properties of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol?
4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol has a molecular weight of 276.30 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undec-9-en-3-ol is sourced from PubChem (CID 58621728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).