1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one

C14H12F2OS — CID 61077202

IUPAC1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2cccc(F)c2F)s1
InChIInChI=1S/C14H12F2OS/c1-2-4-11(17)13-8-7-12(18-13)9-5-3-6-10(15)14(9)16/h3,5-8H,2,4H2,1H3
InChIKeyDBZKMEKCLJLVQI-UHFFFAOYSA-N
MW266.31 g/mol
LogP4.68
Rot. Bonds4

About 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one

1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one (PubChem CID 61077202) has the molecular formula C14H12F2OS and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one
PubChem CID61077202
Molecular FormulaC14H12F2OS
Molecular Weight266.31 g/mol
Exact Mass266.06
IUPAC Name1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2cccc(F)c2F)s1
InChIInChI=1S/C14H12F2OS/c1-2-4-11(17)13-8-7-12(18-13)9-5-3-6-10(15)14(9)16/h3,5-8H,2,4H2,1H3
InChIKeyDBZKMEKCLJLVQI-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one?
The IUPAC name of 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one (CID 61077202) is 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one is CCCC(=O)c1ccc(-c2cccc(F)c2F)s1.
What is the InChIKey of 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one?
The InChIKey is DBZKMEKCLJLVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2OS/c1-2-4-11(17)13-8-7-12(18-13)9-5-3-6-10(15)14(9)16/h3,5-8H,2,4H2,1H3.
What are the key properties of 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one?
1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one has a molecular weight of 266.31 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-difluorophenyl)thiophen-2-yl]butan-1-one is sourced from PubChem (CID 61077202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).