5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile

C16H28FN3 — CID 166157611

IUPAC5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile
SMILESCC(C)N1CCCC(C#N)CC1.CN1CCC=C(F)C1
InChIInChI=1S/C10H18N2.C6H10FN/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-8-4-2-3-6(7)5-8/h9-10H,3-7H2,1-2H3;3H,2,4-5H2,1H3
InChIKeyOJQZZKSOTUXZCQ-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.20
Rot. Bonds1

About 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile

5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile (PubChem CID 166157611) has the molecular formula C16H28FN3 and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile
PubChem CID166157611
Molecular FormulaC16H28FN3
Molecular Weight281.42 g/mol
Exact Mass281.23
IUPAC Name5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile
SMILESCC(C)N1CCCC(C#N)CC1.CN1CCC=C(F)C1
InChIInChI=1S/C10H18N2.C6H10FN/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-8-4-2-3-6(7)5-8/h9-10H,3-7H2,1-2H3;3H,2,4-5H2,1H3
InChIKeyOJQZZKSOTUXZCQ-UHFFFAOYSA-N
XLogP3.20
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(Azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile
CID 143617860
2-[1-[(E)-3-fluoropent-3-en-2-yl]piperidin-4-yl]acetonitrile
CID 142851341
4-(Azepan-1-yl)cyclohex-2-ene-1-carbonitrile
CID 151253257
1-Propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 176921051
2-(Diethylamino)cyclohex-3-ene-1-carbonitrile
CID 13153844
(6-Cyanocyclohex-2-en-1-yl)-diethyl-methylazanium
CID 13153846
2-(Azepan-1-yl)-2-cyclohex-3-en-1-ylacetonitrile
CID 55138520
2-(Azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
CID 103277735

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile?
The IUPAC name of 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile (CID 166157611) is 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile.
What is the SMILES notation for 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile?
The canonical SMILES for 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile is CC(C)N1CCCC(C#N)CC1.CN1CCC=C(F)C1.
What is the InChIKey of 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile?
The InChIKey is OJQZZKSOTUXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.C6H10FN/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-8-4-2-3-6(7)5-8/h9-10H,3-7H2,1-2H3;3H,2,4-5H2,1H3.
What are the key properties of 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile?
5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile has a molecular weight of 281.42 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile is sourced from PubChem (CID 166157611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).