4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene

C14H9F7O2S2 — CID 150399330

IUPAC4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene
SMILESCc1c(F)cccc1-c1csc(CC(F)(F)F)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H9F7O2S2/c1-7-8(3-2-4-10(7)15)9-6-24-11(5-13(16,17)18)12(9)25(22,23)14(19,20)21/h2-4,6H,5H2,1H3
InChIKeyHDKRMNQNZNXKJH-UHFFFAOYSA-N
MW406.34 g/mol
LogP5.26
Rot. Bonds3

About 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene

4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene (PubChem CID 150399330) has the molecular formula C14H9F7O2S2 and a molecular weight of 406.34 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene.

Molecular Properties

Compound Name4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene
PubChem CID150399330
Molecular FormulaC14H9F7O2S2
Molecular Weight406.34 g/mol
Exact Mass405.99
IUPAC Name4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene
SMILESCc1c(F)cccc1-c1csc(CC(F)(F)F)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H9F7O2S2/c1-7-8(3-2-4-10(7)15)9-6-24-11(5-13(16,17)18)12(9)25(22,23)14(19,20)21/h2-4,6H,5H2,1H3
InChIKeyHDKRMNQNZNXKJH-UHFFFAOYSA-N
XLogP5.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene?
The IUPAC name of 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene (CID 150399330) is 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene.
What is the SMILES notation for 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene?
The canonical SMILES for 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene is Cc1c(F)cccc1-c1csc(CC(F)(F)F)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene?
The InChIKey is HDKRMNQNZNXKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F7O2S2/c1-7-8(3-2-4-10(7)15)9-6-24-11(5-13(16,17)18)12(9)25(22,23)14(19,20)21/h2-4,6H,5H2,1H3.
What are the key properties of 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene?
4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene has a molecular weight of 406.34 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)thiophene is sourced from PubChem (CID 150399330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).