2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile

C12H14FN3 — CID 62733839

IUPAC2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCN1CCC(Nc2cccc(F)c2C#N)C1
InChIInChI=1S/C12H14FN3/c1-16-6-5-9(8-16)15-12-4-2-3-11(13)10(12)7-14/h2-4,9,15H,5-6,8H2,1H3
InChIKeyOFQCQKPFAOLLHJ-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.81
Rot. Bonds2

About 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile

2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 62733839) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID62733839
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCN1CCC(Nc2cccc(F)c2C#N)C1
InChIInChI=1S/C12H14FN3/c1-16-6-5-9(8-16)15-12-4-2-3-11(13)10(12)7-14/h2-4,9,15H,5-6,8H2,1H3
InChIKeyOFQCQKPFAOLLHJ-UHFFFAOYSA-N
XLogP1.81
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile (CID 62733839) is 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile is CN1CCC(Nc2cccc(F)c2C#N)C1.
What is the InChIKey of 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is OFQCQKPFAOLLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-16-6-5-9(8-16)15-12-4-2-3-11(13)10(12)7-14/h2-4,9,15H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile?
2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 219.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 62733839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).