2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline

C8H6Cl2F3N — CID 67727596

IUPAC2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline
SMILESNc1c(Cl)cc(CC(F)(F)F)cc1Cl
InChIInChI=1S/C8H6Cl2F3N/c9-5-1-4(3-8(11,12)13)2-6(10)7(5)14/h1-2H,3,14H2
InChIKeyKQKOGOKYFYZKEM-UHFFFAOYSA-N
MW244.04 g/mol
LogP3.68
Rot. Bonds1

About 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline

2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline (PubChem CID 67727596) has the molecular formula C8H6Cl2F3N and a molecular weight of 244.04 g/mol. Its IUPAC name is 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline
PubChem CID67727596
Molecular FormulaC8H6Cl2F3N
Molecular Weight244.04 g/mol
Exact Mass242.98
IUPAC Name2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline
SMILESNc1c(Cl)cc(CC(F)(F)F)cc1Cl
InChIInChI=1S/C8H6Cl2F3N/c9-5-1-4(3-8(11,12)13)2-6(10)7(5)14/h1-2H,3,14H2
InChIKeyKQKOGOKYFYZKEM-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline (CID 67727596) is 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline is Nc1c(Cl)cc(CC(F)(F)F)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline?
The InChIKey is KQKOGOKYFYZKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2F3N/c9-5-1-4(3-8(11,12)13)2-6(10)7(5)14/h1-2H,3,14H2.
What are the key properties of 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline?
2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline has a molecular weight of 244.04 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 67727596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).