2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

C14H16F3N3 — CID 60857098

IUPAC2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCN1CCC(CNc2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C14H16F3N3/c1-20-5-4-10(9-20)8-19-13-3-2-12(14(15,16)17)6-11(13)7-18/h2-3,6,10,19H,4-5,8-9H2,1H3
InChIKeyFZLQIIHKRJVELG-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.94
Rot. Bonds3

About 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 60857098) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID60857098
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCN1CCC(CNc2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C14H16F3N3/c1-20-5-4-10(9-20)8-19-13-3-2-12(14(15,16)17)6-11(13)7-18/h2-3,6,10,19H,4-5,8-9H2,1H3
InChIKeyFZLQIIHKRJVELG-UHFFFAOYSA-N
XLogP2.94
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 60857098) is 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is CN1CCC(CNc2ccc(C(F)(F)F)cc2C#N)C1.
What is the InChIKey of 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is FZLQIIHKRJVELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-20-5-4-10(9-20)8-19-13-3-2-12(14(15,16)17)6-11(13)7-18/h2-3,6,10,19H,4-5,8-9H2,1H3.
What are the key properties of 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 60857098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).