1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid

C13H12F2N2O2 — CID 81293301

IUPAC1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
SMILESN#Cc1cc(F)c(N2CCCC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C13H12F2N2O2/c14-10-4-8(6-16)5-11(15)12(10)17-3-1-2-9(7-17)13(18)19/h4-5,9H,1-3,7H2,(H,18,19)
InChIKeyMRWZVRFVGNZJHR-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.14
Rot. Bonds2

About 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid

1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid (PubChem CID 81293301) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
PubChem CID81293301
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
SMILESN#Cc1cc(F)c(N2CCCC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C13H12F2N2O2/c14-10-4-8(6-16)5-11(15)12(10)17-3-1-2-9(7-17)13(18)19/h4-5,9H,1-3,7H2,(H,18,19)
InChIKeyMRWZVRFVGNZJHR-UHFFFAOYSA-N
XLogP2.14
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[(3S)-3-hydroxypiperidin-1-yl]benzonitrile
CID 107225503
4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
CID 95622926
3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397699
N-[[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl]methyl]acetamide
CID 60609370
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid
CID 81293789
1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
CID 81294626
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 103196242
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825
1-(2,5-difluorophenyl)piperidine-3-carboxylic acid
CID 82537830

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid (CID 81293301) is 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid is N#Cc1cc(F)c(N2CCCC(C(=O)O)C2)c(F)c1.
What is the InChIKey of 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is MRWZVRFVGNZJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-10-4-8(6-16)5-11(15)12(10)17-3-1-2-9(7-17)13(18)19/h4-5,9H,1-3,7H2,(H,18,19).
What are the key properties of 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid?
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81293301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).