3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile

C9H15FN2 — CID 171505818

IUPAC3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile
SMILESCC(C)C1CCN(C#N)CC1F
InChIInChI=1S/C9H15FN2/c1-7(2)8-3-4-12(6-11)5-9(8)10/h7-9H,3-5H2,1-2H3
InChIKeyPLMYLFRPRYPBPD-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.78
Rot. Bonds1

About 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile

3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile (PubChem CID 171505818) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile
PubChem CID171505818
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile
SMILESCC(C)C1CCN(C#N)CC1F
InChIInChI=1S/C9H15FN2/c1-7(2)8-3-4-12(6-11)5-9(8)10/h7-9H,3-5H2,1-2H3
InChIKeyPLMYLFRPRYPBPD-UHFFFAOYSA-N
XLogP1.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile?
The IUPAC name of 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile (CID 171505818) is 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile.
What is the SMILES notation for 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile?
The canonical SMILES for 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile is CC(C)C1CCN(C#N)CC1F.
What is the InChIKey of 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile?
The InChIKey is PLMYLFRPRYPBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2/c1-7(2)8-3-4-12(6-11)5-9(8)10/h7-9H,3-5H2,1-2H3.
What are the key properties of 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile?
3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile has a molecular weight of 170.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile is sourced from PubChem (CID 171505818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).