(1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane

C13H10F12O2 — CID 58662941

IUPAC(1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
SMILESFC(F)(F)C(OC1C[C@@H]2C[C@@H]1C1C2OC1(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F12O2/c14-10(15,16)8(11(17,18)19)26-5-2-3-1-4(5)6-7(3)27-9(6,12(20,21)22)13(23,24)25/h3-8H,1-2H2/t3-,4-,5?,6?,7?/m0/s1
InChIKeyZMYHARRPBBIZBN-PWSZLAETSA-N
MW426.20 g/mol
LogP4.78
Rot. Bonds2

About (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane

(1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane (PubChem CID 58662941) has the molecular formula C13H10F12O2 and a molecular weight of 426.20 g/mol. Its IUPAC name is (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane.

Molecular Properties

Compound Name(1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
PubChem CID58662941
Molecular FormulaC13H10F12O2
Molecular Weight426.20 g/mol
Exact Mass426.05
IUPAC Name(1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
SMILESFC(F)(F)C(OC1C[C@@H]2C[C@@H]1C1C2OC1(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F12O2/c14-10(15,16)8(11(17,18)19)26-5-2-3-1-4(5)6-7(3)27-9(6,12(20,21)22)13(23,24)25/h3-8H,1-2H2/t3-,4-,5?,6?,7?/m0/s1
InChIKeyZMYHARRPBBIZBN-PWSZLAETSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.20
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane?
The IUPAC name of (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane (CID 58662941) is (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane.
What is the SMILES notation for (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane?
The canonical SMILES for (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane is FC(F)(F)C(OC1C[C@@H]2C[C@@H]1C1C2OC1(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane?
The InChIKey is ZMYHARRPBBIZBN-PWSZLAETSA-N. The full InChI is InChI=1S/C13H10F12O2/c14-10(15,16)8(11(17,18)19)26-5-2-3-1-4(5)6-7(3)27-9(6,12(20,21)22)13(23,24)25/h3-8H,1-2H2/t3-,4-,5?,6?,7?/m0/s1.
What are the key properties of (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane?
(1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane has a molecular weight of 426.20 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane is sourced from PubChem (CID 58662941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).