1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol

C19H20F2O5 — CID 91311438

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol
SMILESCOc1cccc(OC)c1CC(C)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H20F2O5/c1-11(9-13-14(23-2)5-4-6-15(13)24-3)18(22)12-7-8-16-17(10-12)26-19(20,21)25-16/h4-8,10-11,18,22H,9H2,1-3H3
InChIKeyXFVMBWMIZSTAFD-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.94
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol (PubChem CID 91311438) has the molecular formula C19H20F2O5 and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol
PubChem CID91311438
Molecular FormulaC19H20F2O5
Molecular Weight366.36 g/mol
Exact Mass366.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol
SMILESCOc1cccc(OC)c1CC(C)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H20F2O5/c1-11(9-13-14(23-2)5-4-6-15(13)24-3)18(22)12-7-8-16-17(10-12)26-19(20,21)25-16/h4-8,10-11,18,22H,9H2,1-3H3
InChIKeyXFVMBWMIZSTAFD-UHFFFAOYSA-N
XLogP3.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol
CID 176589639
3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 171862770
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
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
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540
tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171885578
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol (CID 91311438) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol is COc1cccc(OC)c1CC(C)C(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol?
The InChIKey is XFVMBWMIZSTAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O5/c1-11(9-13-14(23-2)5-4-6-15(13)24-3)18(22)12-7-8-16-17(10-12)26-19(20,21)25-16/h4-8,10-11,18,22H,9H2,1-3H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol has a molecular weight of 366.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol is sourced from PubChem (CID 91311438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).