2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane

C16H25ClFN3 — CID 123845159

IUPAC2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane
SMILESCC1CC(C2NCCC=C2C2CCNC(Cl)N2)C=CC1F
InChIInChI=1S/C16H25ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h3-5,10-11,13-16,19-21H,2,6-9H2,1H3
InChIKeyZMENAZKJKRQPKU-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.30
Rot. Bonds2

About 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane

2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane (PubChem CID 123845159) has the molecular formula C16H25ClFN3 and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane.

Molecular Properties

Compound Name2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane
PubChem CID123845159
Molecular FormulaC16H25ClFN3
Molecular Weight313.85 g/mol
Exact Mass313.17
IUPAC Name2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane
SMILESCC1CC(C2NCCC=C2C2CCNC(Cl)N2)C=CC1F
InChIInChI=1S/C16H25ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h3-5,10-11,13-16,19-21H,2,6-9H2,1H3
InChIKeyZMENAZKJKRQPKU-UHFFFAOYSA-N
XLogP2.30
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane?
The IUPAC name of 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane (CID 123845159) is 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane.
What is the SMILES notation for 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane?
The canonical SMILES for 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane is CC1CC(C2NCCC=C2C2CCNC(Cl)N2)C=CC1F.
What is the InChIKey of 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane?
The InChIKey is ZMENAZKJKRQPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h3-5,10-11,13-16,19-21H,2,6-9H2,1H3.
What are the key properties of 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane?
2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane has a molecular weight of 313.85 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,3-diazinane is sourced from PubChem (CID 123845159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).