2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C12H13F3N2O2S — CID 107298316

IUPAC2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1NCC1CCSC1
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)9-2-1-8(11(18)19)10(17-9)16-5-7-3-4-20-6-7/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyBVFWGERFMSBSAJ-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.96
Rot. Bonds4

About 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 107298316) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID107298316
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1NCC1CCSC1
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)9-2-1-8(11(18)19)10(17-9)16-5-7-3-4-20-6-7/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyBVFWGERFMSBSAJ-UHFFFAOYSA-N
XLogP2.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic 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

4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
2-(cyclopentylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79868718
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068
2-(cyclopentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876891
2-(2-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876209
2-[[2-(dimethylamino)-2-methylpropyl]amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876215
2-(5-hydroxypentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 107319679
2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877024
2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876689
2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877167
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone
CID 106971869

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 107298316) is 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)nc1NCC1CCSC1.
What is the InChIKey of 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is BVFWGERFMSBSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c13-12(14,15)9-2-1-8(11(18)19)10(17-9)16-5-7-3-4-20-6-7/h1-2,7H,3-6H2,(H,16,17)(H,18,19).
What are the key properties of 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 107298316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).