4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid

C13H14F3NO2S — CID 107298324

IUPAC4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCSC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)11-5-9(1-2-10(11)12(18)19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2,(H,18,19)
InChIKeyOKTKOPQMKQHCJS-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.57
Rot. Bonds4

About 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid

4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 107298324) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID107298324
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCSC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)11-5-9(1-2-10(11)12(18)19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2,(H,18,19)
InChIKeyOKTKOPQMKQHCJS-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107294910
2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 107298316
4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 107420706
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
2-chloro-N-methyl-5-(thiolan-3-ylmethylamino)benzamide
CID 107131863
N-[[(3R)-thiolan-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 129479833
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
2-chloro-N,N-dimethyl-5-(thiolan-3-ylmethylamino)benzamide
CID 107131586
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107131177

Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid (CID 107298324) is 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NCC2CCSC2)cc1C(F)(F)F.
What is the InChIKey of 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is OKTKOPQMKQHCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)11-5-9(1-2-10(11)12(18)19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2,(H,18,19).
What are the key properties of 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 305.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 107298324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).