2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid

C13H14F3NO2S — CID 80585375

IUPAC2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NCC1CCCS1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)8-3-4-11(10(6-8)12(18)19)17-7-9-2-1-5-20-9/h3-4,6,9,17H,1-2,5,7H2,(H,18,19)
InChIKeyKOKYRHXLPWPJIG-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.71
Rot. Bonds4

About 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid

2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 80585375) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID80585375
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NCC1CCCS1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)8-3-4-11(10(6-8)12(18)19)17-7-9-2-1-5-20-9/h3-4,6,9,17H,1-2,5,7H2,(H,18,19)
InChIKeyKOKYRHXLPWPJIG-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
CID 114895916
4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81243951
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80584269
2-[(2,2-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzoic acid
CID 79870871
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
CID 80585485
2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63510359
N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80584198

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid (CID 80585375) is 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1NCC1CCCS1.
What is the InChIKey of 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is KOKYRHXLPWPJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)8-3-4-11(10(6-8)12(18)19)17-7-9-2-1-5-20-9/h3-4,6,9,17H,1-2,5,7H2,(H,18,19).
What are the key properties of 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid?
2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 305.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 80585375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).