(5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone

C13H9BrF2O2S — CID 122652935

IUPAC(5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone
SMILESCOc1c(C)c(C(=O)c2ccc(Br)s2)cc(F)c1F
InChIInChI=1S/C13H9BrF2O2S/c1-6-7(5-8(15)11(16)13(6)18-2)12(17)9-3-4-10(14)19-9/h3-5H,1-2H3
InChIKeyNZUSZSXRHXEOEN-UHFFFAOYSA-N
MW347.18 g/mol
LogP4.34
Rot. Bonds3

About (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone

(5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone (PubChem CID 122652935) has the molecular formula C13H9BrF2O2S and a molecular weight of 347.18 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone
PubChem CID122652935
Molecular FormulaC13H9BrF2O2S
Molecular Weight347.18 g/mol
Exact Mass345.95
IUPAC Name(5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone
SMILESCOc1c(C)c(C(=O)c2ccc(Br)s2)cc(F)c1F
InChIInChI=1S/C13H9BrF2O2S/c1-6-7(5-8(15)11(16)13(6)18-2)12(17)9-3-4-10(14)19-9/h3-5H,1-2H3
InChIKeyNZUSZSXRHXEOEN-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 54.34
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)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone?
The IUPAC name of (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone (CID 122652935) is (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone is COc1c(C)c(C(=O)c2ccc(Br)s2)cc(F)c1F.
What is the InChIKey of (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone?
The InChIKey is NZUSZSXRHXEOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2O2S/c1-6-7(5-8(15)11(16)13(6)18-2)12(17)9-3-4-10(14)19-9/h3-5H,1-2H3.
What are the key properties of (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone?
(5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone has a molecular weight of 347.18 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-(4,5-difluoro-3-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 122652935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).