2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

C15H18F3N3 — CID 80524023

IUPAC2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCC1CN(c2ccc(C(F)(F)F)cc2C#N)CC1N(C)C
InChIInChI=1S/C15H18F3N3/c1-10-8-21(9-14(10)20(2)3)13-5-4-12(15(16,17)18)6-11(13)7-19/h4-6,10,14H,8-9H2,1-3H3
InChIKeyGHYDZDUGFMKMMJ-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.96
Rot. Bonds2

About 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 80524023) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID80524023
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCC1CN(c2ccc(C(F)(F)F)cc2C#N)CC1N(C)C
InChIInChI=1S/C15H18F3N3/c1-10-8-21(9-14(10)20(2)3)13-5-4-12(15(16,17)18)6-11(13)7-19/h4-6,10,14H,8-9H2,1-3H3
InChIKeyGHYDZDUGFMKMMJ-UHFFFAOYSA-N
XLogP2.96
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 80524023) is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is CC1CN(c2ccc(C(F)(F)F)cc2C#N)CC1N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is GHYDZDUGFMKMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-10-8-21(9-14(10)20(2)3)13-5-4-12(15(16,17)18)6-11(13)7-19/h4-6,10,14H,8-9H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 297.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 80524023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).