1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol

C12H12F2O3 — CID 117357117

IUPAC1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
SMILESCC(F)(F)c1cc2c(c(C3(O)CC3)c1)OCO2
InChIInChI=1S/C12H12F2O3/c1-11(13,14)7-4-8(12(15)2-3-12)10-9(5-7)16-6-17-10/h4-5,15H,2-3,6H2,1H3
InChIKeyBAFXWQXVEYOLCE-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.51
Rot. Bonds2

About 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol

1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol (PubChem CID 117357117) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
PubChem CID117357117
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
SMILESCC(F)(F)c1cc2c(c(C3(O)CC3)c1)OCO2
InChIInChI=1S/C12H12F2O3/c1-11(13,14)7-4-8(12(15)2-3-12)10-9(5-7)16-6-17-10/h4-5,15H,2-3,6H2,1H3
InChIKeyBAFXWQXVEYOLCE-UHFFFAOYSA-N
XLogP2.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropan-1-ol
CID 117393678
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
CID 117428551
[1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine
CID 117390776
1-(6-chloro-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117303319
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117321549
[1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropyl]methanamine
CID 117426267
1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol
CID 117367345
1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol
CID 117398910
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117324895
5-(1-hydroxycyclopropyl)-1,3-benzodioxol-4-ol
CID 117284324
[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride
CID 117475244

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol?
The IUPAC name of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol (CID 117357117) is 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol is CC(F)(F)c1cc2c(c(C3(O)CC3)c1)OCO2.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol?
The InChIKey is BAFXWQXVEYOLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-11(13,14)7-4-8(12(15)2-3-12)10-9(5-7)16-6-17-10/h4-5,15H,2-3,6H2,1H3.
What are the key properties of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol?
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol has a molecular weight of 242.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol is sourced from PubChem (CID 117357117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).