(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol

C14H9Br2FO3 — CID 79742900

IUPAC(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol
SMILESOC(c1cc(Br)c2c(c1)OCO2)c1cc(Br)ccc1F
InChIInChI=1S/C14H9Br2FO3/c15-8-1-2-11(17)9(5-8)13(18)7-3-10(16)14-12(4-7)19-6-20-14/h1-5,13,18H,6H2
InChIKeyLPAGMMKZDGSYET-UHFFFAOYSA-N
MW404.03 g/mol
LogP4.16
Rot. Bonds2

About (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol

(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol (PubChem CID 79742900) has the molecular formula C14H9Br2FO3 and a molecular weight of 404.03 g/mol. Its IUPAC name is (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol.

Molecular Properties

Compound Name(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol
PubChem CID79742900
Molecular FormulaC14H9Br2FO3
Molecular Weight404.03 g/mol
Exact Mass401.89
IUPAC Name(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol
SMILESOC(c1cc(Br)c2c(c1)OCO2)c1cc(Br)ccc1F
InChIInChI=1S/C14H9Br2FO3/c15-8-1-2-11(17)9(5-8)13(18)7-3-10(16)14-12(4-7)19-6-20-14/h1-5,13,18H,6H2
InChIKeyLPAGMMKZDGSYET-UHFFFAOYSA-N
XLogP4.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.03
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
(7-bromo-1,3-benzodioxol-5-yl)-(2,6-difluoro-3-methylphenyl)methanol
CID 82802781
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromo-2-fluorophenyl)methanol
CID 61080809
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
1-benzofuran-2-yl-(7-bromo-1,3-benzodioxol-5-yl)methanol
CID 114723309
(5-bromo-2-fluorophenyl)-(4-bromo-3-methylphenyl)methanol
CID 81447497
(7-bromo-1,3-benzodioxol-5-yl)-(1H-indol-5-yl)methanol
CID 81437182
(5-bromo-2-fluorophenyl)-(3-fluorophenyl)methanol
CID 63893368
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
CID 63895393
(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
CID 63896143

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol?
The IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol (CID 79742900) is (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol.
What is the SMILES notation for (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol?
The canonical SMILES for (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol is OC(c1cc(Br)c2c(c1)OCO2)c1cc(Br)ccc1F.
What is the InChIKey of (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol?
The InChIKey is LPAGMMKZDGSYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FO3/c15-8-1-2-11(17)9(5-8)13(18)7-3-10(16)14-12(4-7)19-6-20-14/h1-5,13,18H,6H2.
What are the key properties of (7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol?
(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol has a molecular weight of 404.03 g/mol, XLogP of 4.16, 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)-(5-bromo-2-fluorophenyl)methanol is sourced from PubChem (CID 79742900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).