5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole

C10H7F3O2 — CID 12032060

IUPAC5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole
SMILESC=C(c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C10H7F3O2/c1-6(10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4H,1,5H2
InChIKeyTYCMIUSHZQGJLD-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.99
Rot. Bonds1

About 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole

5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole (PubChem CID 12032060) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole
PubChem CID12032060
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole
SMILESC=C(c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C10H7F3O2/c1-6(10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4H,1,5H2
InChIKeyTYCMIUSHZQGJLD-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine
CID 149036550
CID 89180295
CID 89180295
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
CID 59967604
CID 59967604
CID 59303845
CID 59303845
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 167488960
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950427
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole?
The IUPAC name of 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole (CID 12032060) is 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole.
What is the SMILES notation for 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole?
The canonical SMILES for 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole is C=C(c1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole?
The InChIKey is TYCMIUSHZQGJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c1-6(10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4H,1,5H2.
What are the key properties of 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole?
5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole has a molecular weight of 216.16 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole is sourced from PubChem (CID 12032060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).