4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile

C15H18F3N3 — CID 63274111

IUPAC4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCN1CCC(CN(C)c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3N3/c1-20-6-5-11(9-20)10-21(2)13-4-3-12(8-19)14(7-13)15(16,17)18/h3-4,7,11H,5-6,9-10H2,1-2H3
InChIKeyQECTWNXCPKENGX-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.96
Rot. Bonds3

About 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 63274111) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID63274111
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCN1CCC(CN(C)c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3N3/c1-20-6-5-11(9-20)10-21(2)13-4-3-12(8-19)14(7-13)15(16,17)18/h3-4,7,11H,5-6,9-10H2,1-2H3
InChIKeyQECTWNXCPKENGX-UHFFFAOYSA-N
XLogP2.96
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 63276067
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63274069
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63273515
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyridine-4-carbonitrile
CID 114287570
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
CID 104982822
4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 112698451
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 63274111) is 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile is CN1CCC(CN(C)c2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QECTWNXCPKENGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-20-6-5-11(9-20)10-21(2)13-4-3-12(8-19)14(7-13)15(16,17)18/h3-4,7,11H,5-6,9-10H2,1-2H3.
What are the key properties of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 297.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63274111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).