3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile

C12H11F3N2 — CID 102815940

IUPAC3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cccc(N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C12H11F3N2/c13-12(14,15)8-17(10-4-5-10)11-3-1-2-9(6-11)7-16/h1-3,6,10H,4-5,8H2
InChIKeyBGXDRQXMHPMHTD-UHFFFAOYSA-N
MW240.23 g/mol
LogP3.09
Rot. Bonds3

About 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile

3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 102815940) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID102815940
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cccc(N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C12H11F3N2/c13-12(14,15)8-17(10-4-5-10)11-3-1-2-9(6-11)7-16/h1-3,6,10H,4-5,8H2
InChIKeyBGXDRQXMHPMHTD-UHFFFAOYSA-N
XLogP3.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 102815940) is 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile is N#Cc1cccc(N(CC(F)(F)F)C2CC2)c1.
What is the InChIKey of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is BGXDRQXMHPMHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c13-12(14,15)8-17(10-4-5-10)11-3-1-2-9(6-11)7-16/h1-3,6,10H,4-5,8H2.
What are the key properties of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 240.23 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 102815940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).