2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine

C12H19F3O2 — CID 59741588

IUPAC2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
SMILESCC1OC2CCCCC2OC1CCC(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-8-9(6-7-12(13,14)15)17-11-5-3-2-4-10(11)16-8/h8-11H,2-7H2,1H3
InChIKeyCXJRXKGWXWDAOK-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.44
Rot. Bonds2

About 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine

2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine (PubChem CID 59741588) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine.

Molecular Properties

Compound Name2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
PubChem CID59741588
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
SMILESCC1OC2CCCCC2OC1CCC(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-8-9(6-7-12(13,14)15)17-11-5-3-2-4-10(11)16-8/h8-11H,2-7H2,1H3
InChIKeyCXJRXKGWXWDAOK-UHFFFAOYSA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine?
The IUPAC name of 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine (CID 59741588) is 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine.
What is the SMILES notation for 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine?
The canonical SMILES for 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine is CC1OC2CCCCC2OC1CCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine?
The InChIKey is CXJRXKGWXWDAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-8-9(6-7-12(13,14)15)17-11-5-3-2-4-10(11)16-8/h8-11H,2-7H2,1H3.
What are the key properties of 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine?
2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine has a molecular weight of 252.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,3-trifluoropropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine is sourced from PubChem (CID 59741588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).