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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Related Compounds

3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 102815939
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile
CID 55008751
5-[cyclopropyl(2,2,2-trifluoroethyl)amino]pyridine-2-carbonitrile
CID 115487615
5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492568
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
CID 107933624
3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile
CID 102817034
4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
CID 107082234
4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62128950
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 106530398
3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride
CID 122156861
3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile
CID 102817054

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).