1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one

C14H12F2OS — CID 55236513

IUPAC1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one
SMILESO=C(CCc1cccs1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H12F2OS/c15-11-6-10(7-12(16)9-11)8-13(17)3-4-14-2-1-5-18-14/h1-2,5-7,9H,3-4,8H2
InChIKeyQBOHJTFZCSWODP-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.77
Rot. Bonds5

About 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one

1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one (PubChem CID 55236513) has the molecular formula C14H12F2OS and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one
PubChem CID55236513
Molecular FormulaC14H12F2OS
Molecular Weight266.31 g/mol
Exact Mass266.06
IUPAC Name1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one
SMILESO=C(CCc1cccs1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H12F2OS/c15-11-6-10(7-12(16)9-11)8-13(17)3-4-14-2-1-5-18-14/h1-2,5-7,9H,3-4,8H2
InChIKeyQBOHJTFZCSWODP-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminophenyl)-4-thiophen-2-ylbutan-2-one
CID 116549524
4-phenyl-1-thiophen-2-ylbutan-2-one
CID 61054077
1-naphthalen-1-yl-4-thiophen-2-ylbutan-2-one
CID 105101445
N-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 115767520
3-(3-fluorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110604610
1-(4-chlorophenyl)-5-thiophen-2-ylpentan-2-one
CID 61078054
1-(2,4-difluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 63773682
5-methyl-1-thiophen-2-ylhexan-3-one
CID 63776280
1-(2-fluorophenyl)sulfanyl-4-thiophen-2-ylbutan-2-one
CID 66053237
1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110799345
5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one
CID 64565094
5-methyl-1-thiophen-2-ylheptan-3-one
CID 114973234

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one (CID 55236513) is 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one is O=C(CCc1cccs1)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one?
The InChIKey is QBOHJTFZCSWODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2OS/c15-11-6-10(7-12(16)9-11)8-13(17)3-4-14-2-1-5-18-14/h1-2,5-7,9H,3-4,8H2.
What are the key properties of 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one?
1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one has a molecular weight of 266.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 55236513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).