3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol

C14H10F2O3 — CID 137403184

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol
SMILESCc1c(O)cccc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H10F2O3/c1-8-10(3-2-4-11(8)17)9-5-6-12-13(7-9)19-14(15,16)18-12/h2-7,17H,1H3
InChIKeyMUEPQTQGJBFFPF-UHFFFAOYSA-N
MW264.23 g/mol
LogP3.69
Rot. Bonds1

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol (PubChem CID 137403184) has the molecular formula C14H10F2O3 and a molecular weight of 264.23 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol
PubChem CID137403184
Molecular FormulaC14H10F2O3
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol
SMILESCc1c(O)cccc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H10F2O3/c1-8-10(3-2-4-11(8)17)9-5-6-12-13(7-9)19-14(15,16)18-12/h2-7,17H,1H3
InChIKeyMUEPQTQGJBFFPF-UHFFFAOYSA-N
XLogP3.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Macelignan
CID 10404245
2,3-Methylenedioxynaphthalene
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Anwulignan
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US9682910, 4-(Benzo[d][1,3]dioxol-5-ylmethyl)benzene-1,3-diol (10)
CID 13035019
US9682910, 4-(2-(benzo[d][1,3]dioxol-5-ylethyl)benzene-1,3-diol (15)
CID 44611708
3'-Hydroxy-5-methoxy-3,4-methylenedioxybiphenyl
CID 126216
(7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole
CID 138690894
rel-4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 13844305
(5-Methoxy-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,9,11,13(17)-heptaen-10-yl)methanol
CID 44557485
5-(2-1H-indenyl)-1,3-benzodioxole
CID 44424411
4-[4-(2,2-dimethylbenzo[d][1,3]dioxol-5-yl)-2,3-dimethyl-(2R,3S)-butyl]-1,2-benzenediol
CID 44323089
2-Benzo[1,3]dioxol-5-ylmethyl-naphthalen-1-ol
CID 44347740

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol (CID 137403184) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol is Cc1c(O)cccc1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol?
The InChIKey is MUEPQTQGJBFFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O3/c1-8-10(3-2-4-11(8)17)9-5-6-12-13(7-9)19-14(15,16)18-12/h2-7,17H,1H3.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol has a molecular weight of 264.23 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylphenol is sourced from PubChem (CID 137403184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).