3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one

C11H10F3NOS — CID 22153195

IUPAC3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one
SMILESCC1CC(N)=C(c2sccc2C(F)(F)F)C1=O
InChIInChI=1S/C11H10F3NOS/c1-5-4-7(15)8(9(5)16)10-6(2-3-17-10)11(12,13)14/h2-3,5H,4,15H2,1H3
InChIKeyNLRTXGBYTKKXIB-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.05
Rot. Bonds1

About 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one

3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one (PubChem CID 22153195) has the molecular formula C11H10F3NOS and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one
PubChem CID22153195
Molecular FormulaC11H10F3NOS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one
SMILESCC1CC(N)=C(c2sccc2C(F)(F)F)C1=O
InChIInChI=1S/C11H10F3NOS/c1-5-4-7(15)8(9(5)16)10-6(2-3-17-10)11(12,13)14/h2-3,5H,4,15H2,1H3
InChIKeyNLRTXGBYTKKXIB-UHFFFAOYSA-N
XLogP3.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one (CID 22153195) is 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one is CC1CC(N)=C(c2sccc2C(F)(F)F)C1=O.
What is the InChIKey of 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one?
The InChIKey is NLRTXGBYTKKXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NOS/c1-5-4-7(15)8(9(5)16)10-6(2-3-17-10)11(12,13)14/h2-3,5H,4,15H2,1H3.
What are the key properties of 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one?
3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one has a molecular weight of 261.27 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-2-[3-(trifluoromethyl)thiophen-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 22153195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).