3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol

C10H9ClF2O4 — CID 171862770

IUPAC3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H9ClF2O4/c11-4-6(14)9(15)5-1-2-7-8(3-5)17-10(12,13)16-7/h1-3,6,9,14-15H,4H2
InChIKeyFLPILLGVRCXFNS-UHFFFAOYSA-N
MW266.63 g/mol
LogP1.64
Rot. Bonds3

About 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol

3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol (PubChem CID 171862770) has the molecular formula C10H9ClF2O4 and a molecular weight of 266.63 g/mol. Its IUPAC name is 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
PubChem CID171862770
Molecular FormulaC10H9ClF2O4
Molecular Weight266.63 g/mol
Exact Mass266.02
IUPAC Name3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H9ClF2O4/c11-4-6(14)9(15)5-1-2-7-8(3-5)17-10(12,13)16-7/h1-3,6,9,14-15H,4H2
InChIKeyFLPILLGVRCXFNS-UHFFFAOYSA-N
XLogP1.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.63
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
CID 171894537
N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830795
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
tert-butyl N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832852
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171885578
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole
CID 20794883
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol
CID 91311438

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol (CID 171862770) is 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol is OC(CCl)C(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol?
The InChIKey is FLPILLGVRCXFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O4/c11-4-6(14)9(15)5-1-2-7-8(3-5)17-10(12,13)16-7/h1-3,6,9,14-15H,4H2.
What are the key properties of 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol?
3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol has a molecular weight of 266.63 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol is sourced from PubChem (CID 171862770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).