4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile

C14H17FN2 — CID 113295669

IUPAC4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile
SMILESCC1CCN(c2ccc(C#N)c(F)c2)C(C)C1
InChIInChI=1S/C14H17FN2/c1-10-5-6-17(11(2)7-10)13-4-3-12(9-16)14(15)8-13/h3-4,8,10-11H,5-7H2,1-2H3
InChIKeyVRFGJBNUHDXDCF-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.32
Rot. Bonds1

About 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile

4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile (PubChem CID 113295669) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile
PubChem CID113295669
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile
SMILESCC1CCN(c2ccc(C#N)c(F)c2)C(C)C1
InChIInChI=1S/C14H17FN2/c1-10-5-6-17(11(2)7-10)13-4-3-12(9-16)14(15)8-13/h3-4,8,10-11H,5-7H2,1-2H3
InChIKeyVRFGJBNUHDXDCF-UHFFFAOYSA-N
XLogP3.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile (CID 113295669) is 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile is CC1CCN(c2ccc(C#N)c(F)c2)C(C)C1.
What is the InChIKey of 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile?
The InChIKey is VRFGJBNUHDXDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-10-5-6-17(11(2)7-10)13-4-3-12(9-16)14(15)8-13/h3-4,8,10-11H,5-7H2,1-2H3.
What are the key properties of 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile?
4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 113295669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).