3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile

C11H10ClF3N2 — CID 63086706

IUPAC3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCN(CC(F)(F)F)c1ccc(C#N)cc1Cl
InChIInChI=1S/C11H10ClF3N2/c1-2-17(7-11(13,14)15)10-4-3-8(6-16)5-9(10)12/h3-5H,2,7H2,1H3
InChIKeyMJSZOZZIFPZBRG-UHFFFAOYSA-N
MW262.66 g/mol
LogP3.60
Rot. Bonds3

About 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile

3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 63086706) has the molecular formula C11H10ClF3N2 and a molecular weight of 262.66 g/mol. Its IUPAC name is 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID63086706
Molecular FormulaC11H10ClF3N2
Molecular Weight262.66 g/mol
Exact Mass262.05
IUPAC Name3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCN(CC(F)(F)F)c1ccc(C#N)cc1Cl
InChIInChI=1S/C11H10ClF3N2/c1-2-17(7-11(13,14)15)10-4-3-8(6-16)5-9(10)12/h3-5H,2,7H2,1H3
InChIKeyMJSZOZZIFPZBRG-UHFFFAOYSA-N
XLogP3.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 63086706) is 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile is CCN(CC(F)(F)F)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is MJSZOZZIFPZBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2/c1-2-17(7-11(13,14)15)10-4-3-8(6-16)5-9(10)12/h3-5H,2,7H2,1H3.
What are the key properties of 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 262.66 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 63086706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).