5-(2,2,2-trifluoroethyl)-1,3-benzodioxole

C9H7F3O2 — CID 116932124

IUPAC5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
SMILESFC(F)(F)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C9H7F3O2/c10-9(11,12)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2
InChIKeyKPOLTMIQBLYKEV-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.52
Rot. Bonds1

About 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole

5-(2,2,2-trifluoroethyl)-1,3-benzodioxole (PubChem CID 116932124) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
PubChem CID116932124
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
SMILESFC(F)(F)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C9H7F3O2/c10-9(11,12)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2
InChIKeyKPOLTMIQBLYKEV-UHFFFAOYSA-N
XLogP2.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 141180684
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine
CID 167488970

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole (CID 116932124) is 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole is FC(F)(F)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole?
The InChIKey is KPOLTMIQBLYKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c10-9(11,12)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2.
What are the key properties of 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole?
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole has a molecular weight of 204.15 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1,3-benzodioxole is sourced from PubChem (CID 116932124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).