2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile

C19H16ClF3N2 — CID 11990164

IUPAC2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile
SMILESCc1c(N2CCCC2c2ccccc2C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClF3N2/c1-12-16(9-8-13(11-24)18(12)20)25-10-4-7-17(25)14-5-2-3-6-15(14)19(21,22)23/h2-3,5-6,8-9,17H,4,7,10H2,1H3
InChIKeyJJAHYXSHIAWSEM-UHFFFAOYSA-N
MW364.80 g/mol
LogP5.88
Rot. Bonds2

About 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile

2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 11990164) has the molecular formula C19H16ClF3N2 and a molecular weight of 364.80 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile
PubChem CID11990164
Molecular FormulaC19H16ClF3N2
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile
SMILESCc1c(N2CCCC2c2ccccc2C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClF3N2/c1-12-16(9-8-13(11-24)18(12)20)25-10-4-7-17(25)14-5-2-3-6-15(14)19(21,22)23/h2-3,5-6,8-9,17H,4,7,10H2,1H3
InChIKeyJJAHYXSHIAWSEM-UHFFFAOYSA-N
XLogP5.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.80
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile (CID 11990164) is 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile is Cc1c(N2CCCC2c2ccccc2C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is JJAHYXSHIAWSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2/c1-12-16(9-8-13(11-24)18(12)20)25-10-4-7-17(25)14-5-2-3-6-15(14)19(21,22)23/h2-3,5-6,8-9,17H,4,7,10H2,1H3.
What are the key properties of 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile?
2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 364.80 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 11990164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).