2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile

C12H13FN2 — CID 115367221

IUPAC2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1CCN(c2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C12H13FN2/c1-9-4-5-15(8-9)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,8H2,1H3
InChIKeyNDQWSABZNVCIIP-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.54
Rot. Bonds1

About 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile

2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 115367221) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
PubChem CID115367221
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1CCN(c2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C12H13FN2/c1-9-4-5-15(8-9)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,8H2,1H3
InChIKeyNDQWSABZNVCIIP-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile (CID 115367221) is 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile is CC1CCN(c2ccc(C#N)c(F)c2)C1.
What is the InChIKey of 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is NDQWSABZNVCIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-9-4-5-15(8-9)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,8H2,1H3.
What are the key properties of 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile?
2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 115367221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).