3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine

C16H23ClFN3 — CID 139453616

IUPAC3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine
SMILESNC1=NCC(C2=CCCNC2C2C=CC(F)C(Cl)C2)CC1
InChIInChI=1S/C16H23ClFN3/c17-13-8-10(3-5-14(13)18)16-12(2-1-7-20-16)11-4-6-15(19)21-9-11/h2-3,5,10-11,13-14,16,20H,1,4,6-9H2,(H2,19,21)
InChIKeyGMNQZGWOTSFJPK-UHFFFAOYSA-N
MW311.83 g/mol
LogP2.56
Rot. Bonds2

About 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine

3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine (PubChem CID 139453616) has the molecular formula C16H23ClFN3 and a molecular weight of 311.83 g/mol. Its IUPAC name is 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine.

Molecular Properties

Compound Name3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine
PubChem CID139453616
Molecular FormulaC16H23ClFN3
Molecular Weight311.83 g/mol
Exact Mass311.16
IUPAC Name3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine
SMILESNC1=NCC(C2=CCCNC2C2C=CC(F)C(Cl)C2)CC1
InChIInChI=1S/C16H23ClFN3/c17-13-8-10(3-5-14(13)18)16-12(2-1-7-20-16)11-4-6-15(19)21-9-11/h2-3,5,10-11,13-14,16,20H,1,4,6-9H2,(H2,19,21)
InChIKeyGMNQZGWOTSFJPK-UHFFFAOYSA-N
XLogP2.56
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine?
The IUPAC name of 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine (CID 139453616) is 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine.
What is the SMILES notation for 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine?
The canonical SMILES for 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine is NC1=NCC(C2=CCCNC2C2C=CC(F)C(Cl)C2)CC1.
What is the InChIKey of 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine?
The InChIKey is GMNQZGWOTSFJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3/c17-13-8-10(3-5-14(13)18)16-12(2-1-7-20-16)11-4-6-15(19)21-9-11/h2-3,5,10-11,13-14,16,20H,1,4,6-9H2,(H2,19,21).
What are the key properties of 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine?
3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine has a molecular weight of 311.83 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chloro-4-fluorocyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-2,3,4,5-tetrahydropyridin-6-amine is sourced from PubChem (CID 139453616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).