2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline

C11H9Cl2F3N4 — CID 58370465

IUPAC2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
SMILESCc1nc(C(F)(F)F)nn1Cc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C11H9Cl2F3N4/c1-5-18-10(11(14,15)16)19-20(5)4-6-2-7(12)9(17)8(13)3-6/h2-3H,4,17H2,1H3
InChIKeyIJFDVZWBCTXLCH-UHFFFAOYSA-N
MW325.12 g/mol
LogP3.54
Rot. Bonds2

About 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline

2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline (PubChem CID 58370465) has the molecular formula C11H9Cl2F3N4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
PubChem CID58370465
Molecular FormulaC11H9Cl2F3N4
Molecular Weight325.12 g/mol
Exact Mass324.02
IUPAC Name2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
SMILESCc1nc(C(F)(F)F)nn1Cc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C11H9Cl2F3N4/c1-5-18-10(11(14,15)16)19-20(5)4-6-2-7(12)9(17)8(13)3-6/h2-3H,4,17H2,1H3
InChIKeyIJFDVZWBCTXLCH-UHFFFAOYSA-N
XLogP3.54
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The IUPAC name of 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline (CID 58370465) is 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The canonical SMILES for 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline is Cc1nc(C(F)(F)F)nn1Cc1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The InChIKey is IJFDVZWBCTXLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3N4/c1-5-18-10(11(14,15)16)19-20(5)4-6-2-7(12)9(17)8(13)3-6/h2-3H,4,17H2,1H3.
What are the key properties of 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline has a molecular weight of 325.12 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline is sourced from PubChem (CID 58370465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).