3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile

C14H17FN2 — CID 63215053

IUPAC3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)CCCN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H17FN2/c1-14(2)6-3-7-17(14)10-12-8-11(9-16)4-5-13(12)15/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyWJNZFJIVKIKQIC-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.07
Rot. Bonds2

About 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile

3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 63215053) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID63215053
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)CCCN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H17FN2/c1-14(2)6-3-7-17(14)10-12-8-11(9-16)4-5-13(12)15/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyWJNZFJIVKIKQIC-UHFFFAOYSA-N
XLogP3.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile (CID 63215053) is 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile is CC1(C)CCCN1Cc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is WJNZFJIVKIKQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-14(2)6-3-7-17(14)10-12-8-11(9-16)4-5-13(12)15/h4-5,8H,3,6-7,10H2,1-2H3.
What are the key properties of 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 63215053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).