2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid

C14H12F3NO2S — CID 82886249

IUPAC2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)11-3-1-2-4-12(11)18-8-10-6-5-9(21-10)7-13(19)20/h1-6,18H,7-8H2,(H,19,20)
InChIKeyDBRQUYWFSPEIDB-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.01
Rot. Bonds5

About 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid

2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82886249) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid
PubChem CID82886249
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)11-3-1-2-4-12(11)18-8-10-6-5-9(21-10)7-13(19)20/h1-6,18H,7-8H2,(H,19,20)
InChIKeyDBRQUYWFSPEIDB-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid (CID 82886249) is 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is DBRQUYWFSPEIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)11-3-1-2-4-12(11)18-8-10-6-5-9(21-10)7-13(19)20/h1-6,18H,7-8H2,(H,19,20).
What are the key properties of 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 315.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).