3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile

C10H15FN2 — CID 126999470

IUPAC3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile
SMILESC=C(CC)CN1CCC(F)(C#N)C1
InChIInChI=1S/C10H15FN2/c1-3-9(2)6-13-5-4-10(11,7-12)8-13/h2-6,8H2,1H3
InChIKeyOSMZKIADAJCXLB-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.89
Rot. Bonds3

About 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile

3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile (PubChem CID 126999470) has the molecular formula C10H15FN2 and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile
PubChem CID126999470
Molecular FormulaC10H15FN2
Molecular Weight182.24 g/mol
Exact Mass182.12
IUPAC Name3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile
SMILESC=C(CC)CN1CCC(F)(C#N)C1
InChIInChI=1S/C10H15FN2/c1-3-9(2)6-13-5-4-10(11,7-12)8-13/h2-6,8H2,1H3
InChIKeyOSMZKIADAJCXLB-UHFFFAOYSA-N
XLogP1.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile (CID 126999470) is 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile is C=C(CC)CN1CCC(F)(C#N)C1.
What is the InChIKey of 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile?
The InChIKey is OSMZKIADAJCXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2/c1-3-9(2)6-13-5-4-10(11,7-12)8-13/h2-6,8H2,1H3.
What are the key properties of 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile?
3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile has a molecular weight of 182.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methylidenebutyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 126999470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).