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

C12H8F8N4 — CID 87346449

IUPAC3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2nc(C(F)(F)F)nc2C(F)(F)C(F)F)c(F)c1
InChIInChI=1S/C12H8F8N4/c13-7-3-6(21)2-1-5(7)4-24-10(11(16,17)8(14)15)22-9(23-24)12(18,19)20/h1-3,8H,4,21H2
InChIKeyGVETWWIPPAFGPF-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.42
Rot. Bonds4

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

3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline (PubChem CID 87346449) has the molecular formula C12H8F8N4 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
PubChem CID87346449
Molecular FormulaC12H8F8N4
Molecular Weight360.21 g/mol
Exact Mass360.06
IUPAC Name3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2nc(C(F)(F)F)nc2C(F)(F)C(F)F)c(F)c1
InChIInChI=1S/C12H8F8N4/c13-7-3-6(21)2-1-5(7)4-24-10(11(16,17)8(14)15)22-9(23-24)12(18,19)20/h1-3,8H,4,21H2
InChIKeyGVETWWIPPAFGPF-UHFFFAOYSA-N
XLogP3.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The IUPAC name of 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline (CID 87346449) is 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline is Nc1ccc(Cn2nc(C(F)(F)F)nc2C(F)(F)C(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The InChIKey is GVETWWIPPAFGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F8N4/c13-7-3-6(21)2-1-5(7)4-24-10(11(16,17)8(14)15)22-9(23-24)12(18,19)20/h1-3,8H,4,21H2.
What are the key properties of 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline has a molecular weight of 360.21 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-(1,1,2,2-tetrafluoroethyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline is sourced from PubChem (CID 87346449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).