5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid

C12H15F2NO2S — CID 164630855

IUPAC5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESC[C@H]1CC(F)(F)CCN1Cc1cc(C(=O)O)cs1
InChIInChI=1S/C12H15F2NO2S/c1-8-5-12(13,14)2-3-15(8)6-10-4-9(7-18-10)11(16)17/h4,7-8H,2-3,5-6H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyHVGHXBTXCSLLHF-QMMMGPOBSA-N
MW275.32 g/mol
LogP3.07
Rot. Bonds3

About 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid

5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid (PubChem CID 164630855) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid
PubChem CID164630855
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESC[C@H]1CC(F)(F)CCN1Cc1cc(C(=O)O)cs1
InChIInChI=1S/C12H15F2NO2S/c1-8-5-12(13,14)2-3-15(8)6-10-4-9(7-18-10)11(16)17/h4,7-8H,2-3,5-6H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyHVGHXBTXCSLLHF-QMMMGPOBSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid (CID 164630855) is 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid is C[C@H]1CC(F)(F)CCN1Cc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid?
The InChIKey is HVGHXBTXCSLLHF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-8-5-12(13,14)2-3-15(8)6-10-4-9(7-18-10)11(16)17/h4,7-8H,2-3,5-6H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid?
5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid has a molecular weight of 275.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 164630855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).