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

C13H14F3N3 — CID 115300902

IUPAC5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCNC1CCN(c2ccc(C(F)(F)F)c(C#N)c2)C1
InChIInChI=1S/C13H14F3N3/c1-18-10-4-5-19(8-10)11-2-3-12(13(14,15)16)9(6-11)7-17/h2-3,6,10,18H,4-5,8H2,1H3
InChIKeyDSPHWOFCZQRWQQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.38
Rot. Bonds2

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

5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 115300902) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID115300902
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCNC1CCN(c2ccc(C(F)(F)F)c(C#N)c2)C1
InChIInChI=1S/C13H14F3N3/c1-18-10-4-5-19(8-10)11-2-3-12(13(14,15)16)9(6-11)7-17/h2-3,6,10,18H,4-5,8H2,1H3
InChIKeyDSPHWOFCZQRWQQ-UHFFFAOYSA-N
XLogP2.38
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 115300902) is 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CNC1CCN(c2ccc(C(F)(F)F)c(C#N)c2)C1.
What is the InChIKey of 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DSPHWOFCZQRWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-18-10-4-5-19(8-10)11-2-3-12(13(14,15)16)9(6-11)7-17/h2-3,6,10,18H,4-5,8H2,1H3.
What are the key properties of 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 269.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115300902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).