3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid

C9H15F2NO2 — CID 115025039

IUPAC3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)C(CC(F)F)C1
InChIInChI=1S/C9H15F2NO2/c1-12-3-2-7(9(13)14)6(5-12)4-8(10)11/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyHIHXOJLTDPLRTD-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.29
Rot. Bonds3

About 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid

3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid (PubChem CID 115025039) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid
PubChem CID115025039
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)C(CC(F)F)C1
InChIInChI=1S/C9H15F2NO2/c1-12-3-2-7(9(13)14)6(5-12)4-8(10)11/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyHIHXOJLTDPLRTD-UHFFFAOYSA-N
XLogP1.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-1-methylpiperidine-4-carboxylic acid
CID 83854511
5-ethyl-1-methylazepane-4-carboxylic acid
CID 84769802
(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 171400769
4-(ethylamino)-1-methylpiperidine-3-carboxylic acid
CID 83847043
methyl 1-methyl-3-(2-methylpropyl)piperidine-4-carboxylate
CID 105467059
1,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-4-carboxylic acid
CID 83916937
2-(4-fluoro-1-methylpiperidin-3-yl)acetic acid
CID 84766894
3-(2,2-difluoroethyl)-1-methylazetidine
CID 170595317
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
1-[2-[(1,3-dimethylpiperidin-4-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 103268593
4-methyl-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63720407
5-(2,2-difluoroethylamino)-1-methylpiperidine-3-carboxylic acid
CID 83992756

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid (CID 115025039) is 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid is CN1CCC(C(=O)O)C(CC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid?
The InChIKey is HIHXOJLTDPLRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-12-3-2-7(9(13)14)6(5-12)4-8(10)11/h6-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid?
3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid has a molecular weight of 207.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 115025039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).