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

C11H11ClF2O4 — CID 171894537

IUPAC4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H11ClF2O4/c12-4-3-7(15)10(16)6-1-2-8-9(5-6)18-11(13,14)17-8/h1-2,5,7,10,15-16H,3-4H2
InChIKeyTUEIPBCKAAEQAH-UHFFFAOYSA-N
MW280.65 g/mol
LogP2.03
Rot. Bonds4

About 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol

4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol (PubChem CID 171894537) has the molecular formula C11H11ClF2O4 and a molecular weight of 280.65 g/mol. Its IUPAC name is 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
PubChem CID171894537
Molecular FormulaC11H11ClF2O4
Molecular Weight280.65 g/mol
Exact Mass280.03
IUPAC Name4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H11ClF2O4/c12-4-3-7(15)10(16)6-1-2-8-9(5-6)18-11(13,14)17-8/h1-2,5,7,10,15-16H,3-4H2
InChIKeyTUEIPBCKAAEQAH-UHFFFAOYSA-N
XLogP2.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.65
LogP ≤ 52.03
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

3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 171862770
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830795
tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171885578
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
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
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol (CID 171894537) is 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol is OC(CCCl)C(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol?
The InChIKey is TUEIPBCKAAEQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O4/c12-4-3-7(15)10(16)6-1-2-8-9(5-6)18-11(13,14)17-8/h1-2,5,7,10,15-16H,3-4H2.
What are the key properties of 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol?
4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol has a molecular weight of 280.65 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol is sourced from PubChem (CID 171894537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).