N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C13H14F4N4 — CID 115350611

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N4/c1-21-8-19-20-12(21)2-3-18-7-9-4-10(13(15,16)17)6-11(14)5-9/h4-6,8,18H,2-3,7H2,1H3
InChIKeyHSIBVJKKQNYETG-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.31
Rot. Bonds5

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 115350611) has the molecular formula C13H14F4N4 and a molecular weight of 302.28 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID115350611
Molecular FormulaC13H14F4N4
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N4/c1-21-8-19-20-12(21)2-3-18-7-9-4-10(13(15,16)17)6-11(14)5-9/h4-6,8,18H,2-3,7H2,1H3
InChIKeyHSIBVJKKQNYETG-UHFFFAOYSA-N
XLogP2.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 115350611) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is HSIBVJKKQNYETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4/c1-21-8-19-20-12(21)2-3-18-7-9-4-10(13(15,16)17)6-11(14)5-9/h4-6,8,18H,2-3,7H2,1H3.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 302.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 115350611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).