4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid

C9H12F2N2O2 — CID 131988920

IUPAC4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid
SMILESN#CCCC1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C9H12F2N2O2/c10-9(11)6-13(8(14)15)5-3-7(9)2-1-4-12/h7H,1-3,5-6H2,(H,14,15)
InChIKeyQYDIWNCKTGJARJ-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.93
Rot. Bonds2

About 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid

4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 131988920) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID131988920
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid
SMILESN#CCCC1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C9H12F2N2O2/c10-9(11)6-13(8(14)15)5-3-7(9)2-1-4-12/h7H,1-3,5-6H2,(H,14,15)
InChIKeyQYDIWNCKTGJARJ-UHFFFAOYSA-N
XLogP1.93
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 170430197
4-(2-amino-3,3-dimethylbutyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 175203164
3,3-difluoropiperidine-1,4-dicarboxylic acid
CID 144706599
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
CID 137372039
butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131987268
(3S)-3-cyanopyrrolidine-1-carboxylic acid
CID 69136165
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368152
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719
4-(cyanomethyl)azepane-1-carboxylic acid
CID 67156015

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid (CID 131988920) is 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid is N#CCCC1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is QYDIWNCKTGJARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c10-9(11)6-13(8(14)15)5-3-7(9)2-1-4-12/h7H,1-3,5-6H2,(H,14,15).
What are the key properties of 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid?
4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 218.20 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 131988920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).