2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol

C9H7ClF2O3 — CID 105424288

IUPAC2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
SMILESOCC(F)(F)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C9H7ClF2O3/c10-6-2-8-7(14-4-15-8)1-5(6)9(11,12)3-13/h1-2,13H,3-4H2
InChIKeyGXJOCWYFLGHSFV-UHFFFAOYSA-N
MW236.60 g/mol
LogP2.15
Rot. Bonds2

About 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol

2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol (PubChem CID 105424288) has the molecular formula C9H7ClF2O3 and a molecular weight of 236.60 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
PubChem CID105424288
Molecular FormulaC9H7ClF2O3
Molecular Weight236.60 g/mol
Exact Mass236.01
IUPAC Name2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
SMILESOCC(F)(F)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C9H7ClF2O3/c10-6-2-8-7(14-4-15-8)1-5(6)9(11,12)3-13/h1-2,13H,3-4H2
InChIKeyGXJOCWYFLGHSFV-UHFFFAOYSA-N
XLogP2.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.60
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropan-1-ol
CID 105424287
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
CID 105424271
2-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 105424248
1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
CID 157094804
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117358844
5-(1,1-difluoropropyl)-6-methyl-1,3-benzodioxole
CID 116841335
5-chloro-6-iodo-1,3-benzodioxole
CID 57443616
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol?
The IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol (CID 105424288) is 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol.
What is the SMILES notation for 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol?
The canonical SMILES for 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol is OCC(F)(F)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol?
The InChIKey is GXJOCWYFLGHSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O3/c10-6-2-8-7(14-4-15-8)1-5(6)9(11,12)3-13/h1-2,13H,3-4H2.
What are the key properties of 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol?
2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol has a molecular weight of 236.60 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol is sourced from PubChem (CID 105424288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).