5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile

C12H13FN2 — CID 63668185

IUPAC5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1CCCN1c1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2/c1-9-3-2-6-15(9)12-5-4-11(13)7-10(12)8-14/h4-5,7,9H,2-3,6H2,1H3
InChIKeyVNWVSWLIHKBUDJ-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.69
Rot. Bonds1

About 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile

5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 63668185) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
PubChem CID63668185
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1CCCN1c1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2/c1-9-3-2-6-15(9)12-5-4-11(13)7-10(12)8-14/h4-5,7,9H,2-3,6H2,1H3
InChIKeyVNWVSWLIHKBUDJ-UHFFFAOYSA-N
XLogP2.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile (CID 63668185) is 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile is CC1CCCN1c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is VNWVSWLIHKBUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-9-3-2-6-15(9)12-5-4-11(13)7-10(12)8-14/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile?
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 63668185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).