1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one

C14H10F4OS — CID 107645687

IUPAC1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2c(F)c(F)cc(F)c2F)s1
InChIInChI=1S/C14H10F4OS/c1-2-3-9(19)10-4-5-11(20-10)12-13(17)7(15)6-8(16)14(12)18/h4-6H,2-3H2,1H3
InChIKeyKLYRIKCSXFRENP-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.95
Rot. Bonds4

About 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one

1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one (PubChem CID 107645687) has the molecular formula C14H10F4OS and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one
PubChem CID107645687
Molecular FormulaC14H10F4OS
Molecular Weight302.29 g/mol
Exact Mass302.04
IUPAC Name1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2c(F)c(F)cc(F)c2F)s1
InChIInChI=1S/C14H10F4OS/c1-2-3-9(19)10-4-5-11(20-10)12-13(17)7(15)6-8(16)14(12)18/h4-6H,2-3H2,1H3
InChIKeyKLYRIKCSXFRENP-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one?
The IUPAC name of 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one (CID 107645687) is 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one is CCCC(=O)c1ccc(-c2c(F)c(F)cc(F)c2F)s1.
What is the InChIKey of 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one?
The InChIKey is KLYRIKCSXFRENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4OS/c1-2-3-9(19)10-4-5-11(20-10)12-13(17)7(15)6-8(16)14(12)18/h4-6H,2-3H2,1H3.
What are the key properties of 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one?
1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one has a molecular weight of 302.29 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3,5,6-tetrafluorophenyl)thiophen-2-yl]butan-1-one is sourced from PubChem (CID 107645687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).