4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate

C10H12F3NO2S — CID 113327246

IUPAC4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCCC(F)(F)F)cc1N
InChIInChI=1S/C10H12F3NO2S/c1-6-7(14)5-8(17-6)9(15)16-4-2-3-10(11,12)13/h5H,2-4,14H2,1H3
InChIKeyVVAYUZMOWOGOHJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.14
Rot. Bonds4

About 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate

4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 113327246) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID113327246
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCCC(F)(F)F)cc1N
InChIInChI=1S/C10H12F3NO2S/c1-6-7(14)5-8(17-6)9(15)16-4-2-3-10(11,12)13/h5H,2-4,14H2,1H3
InChIKeyVVAYUZMOWOGOHJ-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate (CID 113327246) is 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCCCC(F)(F)F)cc1N.
What is the InChIKey of 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is VVAYUZMOWOGOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-6-7(14)5-8(17-6)9(15)16-4-2-3-10(11,12)13/h5H,2-4,14H2,1H3.
What are the key properties of 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate?
4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 267.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 113327246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).