2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

C14H16F3N3 — CID 115316994

IUPAC2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCNCC1CCCN1c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H16F3N3/c1-19-9-12-3-2-6-20(12)13-5-4-11(14(15,16)17)7-10(13)8-18/h4-5,7,12,19H,2-3,6,9H2,1H3
InChIKeyUMWZSFIABWIRDY-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.77
Rot. Bonds3

About 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 115316994) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID115316994
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCNCC1CCCN1c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H16F3N3/c1-19-9-12-3-2-6-20(12)13-5-4-11(14(15,16)17)7-10(13)8-18/h4-5,7,12,19H,2-3,6,9H2,1H3
InChIKeyUMWZSFIABWIRDY-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 62547609
2-[2-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 55167783
2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 62663598
3-fluoro-4-[2-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63253463
2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-N-methylethanamine
CID 107303791
4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile
CID 83704659
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 115965207
2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 60857098
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile
CID 102883416
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
2-[2-(methylaminomethyl)piperidin-1-yl]quinoline-4-carbonitrile
CID 63886216
methyl 2-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]acetate
CID 63673479

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 115316994) is 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is CNCC1CCCN1c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is UMWZSFIABWIRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-19-9-12-3-2-6-20(12)13-5-4-11(14(15,16)17)7-10(13)8-18/h4-5,7,12,19H,2-3,6,9H2,1H3.
What are the key properties of 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115316994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).