(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene

C10H8F6O — CID 134927607

IUPAC(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene
SMILESFC(F)(F)C1(C(F)(F)F)OC2C1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C10H8F6O/c11-9(12,13)8(10(14,15)16)6-4-1-2-5(3-4)7(6)17-8/h1-2,4-7H,3H2/t4-,5+,6?,7?/m0/s1
InChIKeyOVDHCJQFZLZULF-IBJXHFRJSA-N
MW258.16 g/mol
LogP3.07
Rot. Bonds

About (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene

(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene (PubChem CID 134927607) has the molecular formula C10H8F6O and a molecular weight of 258.16 g/mol. Its IUPAC name is (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene.

Molecular Properties

Compound Name(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene
PubChem CID134927607
Molecular FormulaC10H8F6O
Molecular Weight258.16 g/mol
Exact Mass258.05
IUPAC Name(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene
SMILESFC(F)(F)C1(C(F)(F)F)OC2C1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C10H8F6O/c11-9(12,13)8(10(14,15)16)6-4-1-2-5(3-4)7(6)17-8/h1-2,4-7H,3H2/t4-,5+,6?,7?/m0/s1
InChIKeyOVDHCJQFZLZULF-IBJXHFRJSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene?
The IUPAC name of (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene (CID 134927607) is (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene.
What is the SMILES notation for (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene?
The canonical SMILES for (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene is FC(F)(F)C1(C(F)(F)F)OC2C1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene?
The InChIKey is OVDHCJQFZLZULF-IBJXHFRJSA-N. The full InChI is InChI=1S/C10H8F6O/c11-9(12,13)8(10(14,15)16)6-4-1-2-5(3-4)7(6)17-8/h1-2,4-7H,3H2/t4-,5+,6?,7?/m0/s1.
What are the key properties of (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene?
(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene has a molecular weight of 258.16 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene is sourced from PubChem (CID 134927607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).