4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline

C13H11F7N4 — CID 87298974

IUPAC4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline
SMILESCc1cc(Cc2nc(C(F)(F)C(F)(F)F)n(C(F)F)n2)ccc1N
InChIInChI=1S/C13H11F7N4/c1-6-4-7(2-3-8(6)21)5-9-22-10(24(23-9)11(14)15)12(16,17)13(18,19)20/h2-4,11H,5,21H2,1H3
InChIKeyDYMBXZPVLQCLFW-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.81
Rot. Bonds4

About 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline

4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline (PubChem CID 87298974) has the molecular formula C13H11F7N4 and a molecular weight of 356.25 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline
PubChem CID87298974
Molecular FormulaC13H11F7N4
Molecular Weight356.25 g/mol
Exact Mass356.09
IUPAC Name4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline
SMILESCc1cc(Cc2nc(C(F)(F)C(F)(F)F)n(C(F)F)n2)ccc1N
InChIInChI=1S/C13H11F7N4/c1-6-4-7(2-3-8(6)21)5-9-22-10(24(23-9)11(14)15)12(16,17)13(18,19)20/h2-4,11H,5,21H2,1H3
InChIKeyDYMBXZPVLQCLFW-UHFFFAOYSA-N
XLogP3.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.81
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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Related Compounds

4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline
CID 87452435
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 58370490
1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone
CID 87299524
4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
CID 87346511
4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 87300119
4-[(2-fluorophenyl)methyl]-2-methylaniline
CID 134448573
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline
CID 91615188
4-[2-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]ethyl]-2-methylaniline
CID 68660073
4-(aminomethyl)-2-methylaniline
CID 18727732
4-[(4-amino-3-ethylphenyl)methyl]-2-methylaniline
CID 22061774
4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
CID 22919944

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline?
The IUPAC name of 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline (CID 87298974) is 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline is Cc1cc(Cc2nc(C(F)(F)C(F)(F)F)n(C(F)F)n2)ccc1N.
What is the InChIKey of 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline?
The InChIKey is DYMBXZPVLQCLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7N4/c1-6-4-7(2-3-8(6)21)5-9-22-10(24(23-9)11(14)15)12(16,17)13(18,19)20/h2-4,11H,5,21H2,1H3.
What are the key properties of 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline?
4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline has a molecular weight of 356.25 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline is sourced from PubChem (CID 87298974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).