2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile

C12H13F3N2 — CID 62301790

IUPAC2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile
SMILESCCN(CC(F)(F)F)c1cc(C)ccc1C#N
InChIInChI=1S/C12H13F3N2/c1-3-17(8-12(13,14)15)11-6-9(2)4-5-10(11)7-16/h4-6H,3,8H2,1-2H3
InChIKeyGKKIZSJESXGHMQ-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.26
Rot. Bonds3

About 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile

2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile (PubChem CID 62301790) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile
PubChem CID62301790
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile
SMILESCCN(CC(F)(F)F)c1cc(C)ccc1C#N
InChIInChI=1S/C12H13F3N2/c1-3-17(8-12(13,14)15)11-6-9(2)4-5-10(11)7-16/h4-6H,3,8H2,1-2H3
InChIKeyGKKIZSJESXGHMQ-UHFFFAOYSA-N
XLogP3.26
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile?
The IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile (CID 62301790) is 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile?
The canonical SMILES for 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile is CCN(CC(F)(F)F)c1cc(C)ccc1C#N.
What is the InChIKey of 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile?
The InChIKey is GKKIZSJESXGHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-3-17(8-12(13,14)15)11-6-9(2)4-5-10(11)7-16/h4-6H,3,8H2,1-2H3.
What are the key properties of 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile?
2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile has a molecular weight of 242.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 62301790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).