(5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone

C13H9BrF2O2S — CID 122652920

IUPAC(5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone
SMILESCCOc1ccc(F)c(C(=O)c2ccc(Br)s2)c1F
InChIInChI=1S/C13H9BrF2O2S/c1-2-18-8-4-3-7(15)11(12(8)16)13(17)9-5-6-10(14)19-9/h3-6H,2H2,1H3
InChIKeyISGOOQMIROJCIU-UHFFFAOYSA-N
MW347.18 g/mol
LogP4.42
Rot. Bonds4

About (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone

(5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone (PubChem CID 122652920) has the molecular formula C13H9BrF2O2S and a molecular weight of 347.18 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone
PubChem CID122652920
Molecular FormulaC13H9BrF2O2S
Molecular Weight347.18 g/mol
Exact Mass345.95
IUPAC Name(5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone
SMILESCCOc1ccc(F)c(C(=O)c2ccc(Br)s2)c1F
InChIInChI=1S/C13H9BrF2O2S/c1-2-18-8-4-3-7(15)11(12(8)16)13(17)9-5-6-10(14)19-9/h3-6H,2H2,1H3
InChIKeyISGOOQMIROJCIU-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone?
The IUPAC name of (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone (CID 122652920) is (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone is CCOc1ccc(F)c(C(=O)c2ccc(Br)s2)c1F.
What is the InChIKey of (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone?
The InChIKey is ISGOOQMIROJCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2O2S/c1-2-18-8-4-3-7(15)11(12(8)16)13(17)9-5-6-10(14)19-9/h3-6H,2H2,1H3.
What are the key properties of (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone?
(5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone has a molecular weight of 347.18 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone is sourced from PubChem (CID 122652920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).