5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile

C12H10ClF3N2 — CID 62492568

IUPAC5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H10ClF3N2/c13-9-1-4-11(8(5-9)6-17)18(10-2-3-10)7-12(14,15)16/h1,4-5,10H,2-3,7H2
InChIKeyJUNBCDJQZKHHCV-UHFFFAOYSA-N
MW274.67 g/mol
LogP3.74
Rot. Bonds3

About 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile

5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 62492568) has the molecular formula C12H10ClF3N2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID62492568
Molecular FormulaC12H10ClF3N2
Molecular Weight274.67 g/mol
Exact Mass274.05
IUPAC Name5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H10ClF3N2/c13-9-1-4-11(8(5-9)6-17)18(10-2-3-10)7-12(14,15)16/h1,4-5,10H,2-3,7H2
InChIKeyJUNBCDJQZKHHCV-UHFFFAOYSA-N
XLogP3.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 62492568) is 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile is N#Cc1cc(Cl)ccc1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is JUNBCDJQZKHHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2/c13-9-1-4-11(8(5-9)6-17)18(10-2-3-10)7-12(14,15)16/h1,4-5,10H,2-3,7H2.
What are the key properties of 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 274.67 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 62492568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).