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

C12H10ClF3N2 — CID 63087039

IUPAC3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1ccc(N(CC(F)(F)F)C2CC2)c(Cl)c1
InChIInChI=1S/C12H10ClF3N2/c13-10-5-8(6-17)1-4-11(10)18(9-2-3-9)7-12(14,15)16/h1,4-5,9H,2-3,7H2
InChIKeyNCZDCYRXEXPCOW-UHFFFAOYSA-N
MW274.67 g/mol
LogP3.74
Rot. Bonds3

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

3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 63087039) has the molecular formula C12H10ClF3N2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID63087039
Molecular FormulaC12H10ClF3N2
Molecular Weight274.67 g/mol
Exact Mass274.05
IUPAC Name3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1ccc(N(CC(F)(F)F)C2CC2)c(Cl)c1
InChIInChI=1S/C12H10ClF3N2/c13-10-5-8(6-17)1-4-11(10)18(9-2-3-9)7-12(14,15)16/h1,4-5,9H,2-3,7H2
InChIKeyNCZDCYRXEXPCOW-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 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 63087039) is 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile is N#Cc1ccc(N(CC(F)(F)F)C2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is NCZDCYRXEXPCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2/c13-10-5-8(6-17)1-4-11(10)18(9-2-3-9)7-12(14,15)16/h1,4-5,9H,2-3,7H2.
What are the key properties of 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-chloro-4-[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 3-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 63087039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).