(2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol

C12H9Br2FO2S — CID 55132748

IUPAC(2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2cc(Br)sc2Br)cc1F
InChIInChI=1S/C12H9Br2FO2S/c1-17-9-3-2-6(4-8(9)15)11(16)7-5-10(13)18-12(7)14/h2-5,11,16H,1H3
InChIKeySPRLMLIZGGIYCB-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.50
Rot. Bonds3

About (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol

(2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol (PubChem CID 55132748) has the molecular formula C12H9Br2FO2S and a molecular weight of 396.08 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol
PubChem CID55132748
Molecular FormulaC12H9Br2FO2S
Molecular Weight396.08 g/mol
Exact Mass393.87
IUPAC Name(2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2cc(Br)sc2Br)cc1F
InChIInChI=1S/C12H9Br2FO2S/c1-17-9-3-2-6(4-8(9)15)11(16)7-5-10(13)18-12(7)14/h2-5,11,16H,1H3
InChIKeySPRLMLIZGGIYCB-UHFFFAOYSA-N
XLogP4.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol?
The IUPAC name of (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol (CID 55132748) is (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol is COc1ccc(C(O)c2cc(Br)sc2Br)cc1F.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol?
The InChIKey is SPRLMLIZGGIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2FO2S/c1-17-9-3-2-6(4-8(9)15)11(16)7-5-10(13)18-12(7)14/h2-5,11,16H,1H3.
What are the key properties of (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol?
(2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol has a molecular weight of 396.08 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-(3-fluoro-4-methoxyphenyl)methanol is sourced from PubChem (CID 55132748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).