3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C15H14F3NO2S — CID 140607660

IUPAC3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc(C(F)(F)F)c2)sc(C(=O)O)c1N
InChIInChI=1S/C15H14F3NO2S/c1-7(2)10-11(19)13(14(20)21)22-12(10)8-4-3-5-9(6-8)15(16,17)18/h3-7H,19H2,1-2H3,(H,20,21)
InChIKeyZPKJJLRNRRTACE-UHFFFAOYSA-N
MW329.34 g/mol
LogP4.84
Rot. Bonds3

About 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 140607660) has the molecular formula C15H14F3NO2S and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID140607660
Molecular FormulaC15H14F3NO2S
Molecular Weight329.34 g/mol
Exact Mass329.07
IUPAC Name3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc(C(F)(F)F)c2)sc(C(=O)O)c1N
InChIInChI=1S/C15H14F3NO2S/c1-7(2)10-11(19)13(14(20)21)22-12(10)8-4-3-5-9(6-8)15(16,17)18/h3-7H,19H2,1-2H3,(H,20,21)
InChIKeyZPKJJLRNRRTACE-UHFFFAOYSA-N
XLogP4.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 140607660) is 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is CC(C)c1c(-c2cccc(C(F)(F)F)c2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is ZPKJJLRNRRTACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S/c1-7(2)10-11(19)13(14(20)21)22-12(10)8-4-3-5-9(6-8)15(16,17)18/h3-7H,19H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 140607660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).