(7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol

C15H11BrF2O3 — CID 82802781

IUPAC(7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol
SMILESCc1ccc(F)c(C(O)c2cc(Br)c3c(c2)OCO3)c1F
InChIInChI=1S/C15H11BrF2O3/c1-7-2-3-10(17)12(13(7)18)14(19)8-4-9(16)15-11(5-8)20-6-21-15/h2-5,14,19H,6H2,1H3
InChIKeyZHANPJYQMSQZHF-UHFFFAOYSA-N
MW357.15 g/mol
LogP3.85
Rot. Bonds2

About (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol

(7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol (PubChem CID 82802781) has the molecular formula C15H11BrF2O3 and a molecular weight of 357.15 g/mol. Its IUPAC name is (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol.

Molecular Properties

Compound Name(7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol
PubChem CID82802781
Molecular FormulaC15H11BrF2O3
Molecular Weight357.15 g/mol
Exact Mass355.99
IUPAC Name(7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol
SMILESCc1ccc(F)c(C(O)c2cc(Br)c3c(c2)OCO3)c1F
InChIInChI=1S/C15H11BrF2O3/c1-7-2-3-10(17)12(13(7)18)14(19)8-4-9(16)15-11(5-8)20-6-21-15/h2-5,14,19H,6H2,1H3
InChIKeyZHANPJYQMSQZHF-UHFFFAOYSA-N
XLogP3.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol
CID 79742900
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
(3-fluoro-4-methylphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
CID 107128195
1-benzofuran-2-yl-(7-bromo-1,3-benzodioxol-5-yl)methanol
CID 114723309
(2,6-difluoro-3-methylphenyl)-(4-fluorophenyl)methanol
CID 82815798
(7-bromo-1,3-benzodioxol-5-yl)-(1H-indol-5-yl)methanol
CID 81437182
(2,6-difluoro-3-methylphenyl)-(3,4-dihydro-2H-chromen-6-yl)methanol
CID 82799951
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 61001274
(3-bromo-2,6-difluorophenyl)-(3-bromo-5-methylphenyl)methanol
CID 106945118

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol?
The IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol (CID 82802781) is (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol.
What is the SMILES notation for (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol?
The canonical SMILES for (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol is Cc1ccc(F)c(C(O)c2cc(Br)c3c(c2)OCO3)c1F.
What is the InChIKey of (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol?
The InChIKey is ZHANPJYQMSQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O3/c1-7-2-3-10(17)12(13(7)18)14(19)8-4-9(16)15-11(5-8)20-6-21-15/h2-5,14,19H,6H2,1H3.
What are the key properties of (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol?
(7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol has a molecular weight of 357.15 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol is sourced from PubChem (CID 82802781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).