(4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone

C13H9F3OS — CID 114971655

IUPAC(4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCc1cc(C(=O)c2ccc(F)c(F)c2F)sc1C
InChIInChI=1S/C13H9F3OS/c1-6-5-10(18-7(6)2)13(17)8-3-4-9(14)12(16)11(8)15/h3-5H,1-2H3
InChIKeyLIZXZBXCBIWLII-UHFFFAOYSA-N
MW270.27 g/mol
LogP4.01
Rot. Bonds2

About (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone

(4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 114971655) has the molecular formula C13H9F3OS and a molecular weight of 270.27 g/mol. Its IUPAC name is (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID114971655
Molecular FormulaC13H9F3OS
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name(4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCc1cc(C(=O)c2ccc(F)c(F)c2F)sc1C
InChIInChI=1S/C13H9F3OS/c1-6-5-10(18-7(6)2)13(17)8-3-4-9(14)12(16)11(8)15/h3-5H,1-2H3
InChIKeyLIZXZBXCBIWLII-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-fluorophenyl)-(4,5-dimethylthiophen-2-yl)methanone
CID 115791484
(2,6-difluoro-3-methylphenyl)-(4,5-dimethylthiophen-2-yl)methanone
CID 115794313
(2,4-difluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methanone
CID 79732770
(2,4-difluoro-5-methylphenyl)-(2,3,4-trifluorophenyl)methanone
CID 79749848
(4-chloro-2-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methanone
CID 102762924
(7-methyl-1-benzofuran-2-yl)-(2,3,4-trifluorophenyl)methanone
CID 115808342
(2,4-dimethoxyphenyl)-(4,5-dimethylthiophen-2-yl)methanone
CID 114971223
(2,6-difluoro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methanone
CID 65237489
(2,3,4,5,6-pentafluorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 141431746
(3-chloro-2-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methanone
CID 102763206
(4,5-dimethylthiophen-2-yl)-(5-iodo-2-methoxyphenyl)methanone
CID 65237438
(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79990962

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone (CID 114971655) is (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone is Cc1cc(C(=O)c2ccc(F)c(F)c2F)sc1C.
What is the InChIKey of (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is LIZXZBXCBIWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3OS/c1-6-5-10(18-7(6)2)13(17)8-3-4-9(14)12(16)11(8)15/h3-5H,1-2H3.
What are the key properties of (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone?
(4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 270.27 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 114971655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).