2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid

C10H12F3NO2S — CID 82894882

IUPAC2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCC(F)(F)F)s1
InChIInChI=1S/C10H12F3NO2S/c11-10(12,13)3-4-14-6-8-2-1-7(17-8)5-9(15)16/h1-2,14H,3-6H2,(H,15,16)
InChIKeyLJLMLXSSHDOJIP-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.42
Rot. Bonds6

About 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82894882) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID82894882
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCC(F)(F)F)s1
InChIInChI=1S/C10H12F3NO2S/c11-10(12,13)3-4-14-6-8-2-1-7(17-8)5-9(15)16/h1-2,14H,3-6H2,(H,15,16)
InChIKeyLJLMLXSSHDOJIP-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894031
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113
2-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetic acid
CID 113450026
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
CID 106324613
2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894996

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid (CID 82894882) is 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCCC(F)(F)F)s1.
What is the InChIKey of 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is LJLMLXSSHDOJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c11-10(12,13)3-4-14-6-8-2-1-7(17-8)5-9(15)16/h1-2,14H,3-6H2,(H,15,16).
What are the key properties of 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 267.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).