4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline

C12H10ClF5N4 — CID 58370490

IUPAC4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)Cl)ccc1N
InChIInChI=1S/C12H10ClF5N4/c1-6-4-7(2-3-8(6)19)5-22-10(11(13,14)15)20-9(21-22)12(16,17)18/h2-4H,5,19H2,1H3
InChIKeyWEKCAWRTVKFOQX-UHFFFAOYSA-N
MW340.68 g/mol
LogP3.52
Rot. Bonds3

About 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline

4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline (PubChem CID 58370490) has the molecular formula C12H10ClF5N4 and a molecular weight of 340.68 g/mol. Its IUPAC name is 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
PubChem CID58370490
Molecular FormulaC12H10ClF5N4
Molecular Weight340.68 g/mol
Exact Mass340.05
IUPAC Name4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)Cl)ccc1N
InChIInChI=1S/C12H10ClF5N4/c1-6-4-7(2-3-8(6)19)5-22-10(11(13,14)15)20-9(21-22)12(16,17)18/h2-4H,5,19H2,1H3
InChIKeyWEKCAWRTVKFOQX-UHFFFAOYSA-N
XLogP3.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.68
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The IUPAC name of 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline (CID 58370490) is 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline is Cc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)Cl)ccc1N.
What is the InChIKey of 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The InChIKey is WEKCAWRTVKFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF5N4/c1-6-4-7(2-3-8(6)19)5-22-10(11(13,14)15)20-9(21-22)12(16,17)18/h2-4H,5,19H2,1H3.
What are the key properties of 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline has a molecular weight of 340.68 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline is sourced from PubChem (CID 58370490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).