2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid

C14H16FN3O2 — CID 67451439

IUPAC2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
SMILESCC1(C#N)CC(Nc2cccc(F)c2)CCN1C(=O)O
InChIInChI=1S/C14H16FN3O2/c1-14(9-16)8-12(5-6-18(14)13(19)20)17-11-4-2-3-10(15)7-11/h2-4,7,12,17H,5-6,8H2,1H3,(H,19,20)
InChIKeyNJGZPRQEFVAIRS-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.66
Rot. Bonds2

About 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid

2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid (PubChem CID 67451439) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
PubChem CID67451439
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
SMILESCC1(C#N)CC(Nc2cccc(F)c2)CCN1C(=O)O
InChIInChI=1S/C14H16FN3O2/c1-14(9-16)8-12(5-6-18(14)13(19)20)17-11-4-2-3-10(15)7-11/h2-4,7,12,17H,5-6,8H2,1H3,(H,19,20)
InChIKeyNJGZPRQEFVAIRS-UHFFFAOYSA-N
XLogP2.66
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 69409369
1-(4,4-dimethylpent-1-en-2-yl)-N-(3-fluorophenyl)piperidin-4-amine
CID 143593858
(2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
CID 67445507
N-(3-fluorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43762199
2-methylpropyl 4-(3-fluoroanilino)piperidine-1-carboxylate
CID 68797431
N-(3,3-difluorocyclohexyl)-3-fluoroaniline
CID 170406630
N-[(1R)-3,3-difluorocyclohexyl]-3-fluoroaniline
CID 175966834
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365
3-fluoro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103560797
1-(2-aminoethyl)-N-(3-fluorophenyl)piperidin-4-amine
CID 117027556
(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
N-(2,2-dimethylcyclobutyl)-3-fluoroaniline
CID 130532973

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid (CID 67451439) is 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid is CC1(C#N)CC(Nc2cccc(F)c2)CCN1C(=O)O.
What is the InChIKey of 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The InChIKey is NJGZPRQEFVAIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-14(9-16)8-12(5-6-18(14)13(19)20)17-11-4-2-3-10(15)7-11/h2-4,7,12,17H,5-6,8H2,1H3,(H,19,20).
What are the key properties of 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67451439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).