4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid

C14H17F2NO2 — CID 104967616

IUPAC4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid
SMILESC[C@@H]1CCC[C@H](C)N1c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H17F2NO2/c1-8-4-3-5-9(2)17(8)13-11(15)6-10(14(18)19)7-12(13)16/h6-9H,3-5H2,1-2H3,(H,18,19)/t8-,9+
InChIKeyJJRAIKGMAIXUID-DTORHVGOSA-N
MW269.29 g/mol
LogP3.43
Rot. Bonds2

About 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid

4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid (PubChem CID 104967616) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid
PubChem CID104967616
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid
SMILESC[C@@H]1CCC[C@H](C)N1c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H17F2NO2/c1-8-4-3-5-9(2)17(8)13-11(15)6-10(14(18)19)7-12(13)16/h6-9H,3-5H2,1-2H3,(H,18,19)/t8-,9+
InChIKeyJJRAIKGMAIXUID-DTORHVGOSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,6-dimethylpiperidin-1-yl)-3,5-difluorobenzoic acid
CID 63187550
3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 66737826
3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 103196242
3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 63607838
5-amino-6-(2,6-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 81439379
4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid
CID 63077731
3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107418977
3,5-difluoro-4-(2-methylcyclohexyl)oxybenzoic acid
CID 63183618
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 102889224
4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
CID 63184853
3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
CID 63077385

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid (CID 104967616) is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid is C[C@@H]1CCC[C@H](C)N1c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid?
The InChIKey is JJRAIKGMAIXUID-DTORHVGOSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-8-4-3-5-9(2)17(8)13-11(15)6-10(14(18)19)7-12(13)16/h6-9H,3-5H2,1-2H3,(H,18,19)/t8-,9+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid?
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid has a molecular weight of 269.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 104967616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).