1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile

C15H21F2N3 — CID 163689233

IUPAC1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile
SMILESN#CC1(C2CC=C(F)C=C2F)CCN(CCCN)CC1
InChIInChI=1S/C15H21F2N3/c16-12-2-3-13(14(17)10-12)15(11-19)4-8-20(9-5-15)7-1-6-18/h2,10,13H,1,3-9,18H2
InChIKeyJRMZNWPSYHDAKD-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.67
Rot. Bonds4

About 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile

1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile (PubChem CID 163689233) has the molecular formula C15H21F2N3 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile
PubChem CID163689233
Molecular FormulaC15H21F2N3
Molecular Weight281.35 g/mol
Exact Mass281.17
IUPAC Name1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile
SMILESN#CC1(C2CC=C(F)C=C2F)CCN(CCCN)CC1
InChIInChI=1S/C15H21F2N3/c16-12-2-3-13(14(17)10-12)15(11-19)4-8-20(9-5-15)7-1-6-18/h2,10,13H,1,3-9,18H2
InChIKeyJRMZNWPSYHDAKD-UHFFFAOYSA-N
XLogP2.67
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile?
The IUPAC name of 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile (CID 163689233) is 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile is N#CC1(C2CC=C(F)C=C2F)CCN(CCCN)CC1.
What is the InChIKey of 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile?
The InChIKey is JRMZNWPSYHDAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3/c16-12-2-3-13(14(17)10-12)15(11-19)4-8-20(9-5-15)7-1-6-18/h2,10,13H,1,3-9,18H2.
What are the key properties of 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile?
1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile has a molecular weight of 281.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 163689233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).