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

C12H12ClF3N2 — CID 62492569

IUPAC5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCCN(CC(F)(F)F)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H12ClF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-10(13)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3
InChIKeyDHTQIRFJFLDMGD-UHFFFAOYSA-N
MW276.69 g/mol
LogP3.99
Rot. Bonds4

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

5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 62492569) has the molecular formula C12H12ClF3N2 and a molecular weight of 276.69 g/mol. Its IUPAC name is 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID62492569
Molecular FormulaC12H12ClF3N2
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Name5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCCN(CC(F)(F)F)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H12ClF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-10(13)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3
InChIKeyDHTQIRFJFLDMGD-UHFFFAOYSA-N
XLogP3.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 62492569) is 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile is CCCN(CC(F)(F)F)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is DHTQIRFJFLDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-10(13)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3.
What are the key properties of 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 276.69 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 62492569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).