5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid

C13H16F3NO2S — CID 80727428

IUPAC5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H16F3NO2S/c1-8-9(6-11(20-8)12(18)19)7-17-4-2-10(3-5-17)13(14,15)16/h6,10H,2-5,7H2,1H3,(H,18,19)
InChIKeyDQAVLVGDSPMLCW-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.53
Rot. Bonds3

About 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 80727428) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID80727428
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H16F3NO2S/c1-8-9(6-11(20-8)12(18)19)7-17-4-2-10(3-5-17)13(14,15)16/h6,10H,2-5,7H2,1H3,(H,18,19)
InChIKeyDQAVLVGDSPMLCW-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 80727428) is 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is DQAVLVGDSPMLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-8-9(6-11(20-8)12(18)19)7-17-4-2-10(3-5-17)13(14,15)16/h6,10H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80727428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).