N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine

C11H11F3N4 — CID 107451598

IUPACN-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnnn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11F3N4/c1-2-15-5-8-6-16-17-18(8)7-3-9(12)11(14)10(13)4-7/h3-4,6,15H,2,5H2,1H3
InChIKeyWYQSNPAZQSSCRD-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.79
Rot. Bonds4

About N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine

N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 107451598) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine
PubChem CID107451598
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC NameN-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnnn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11F3N4/c1-2-15-5-8-6-16-17-18(8)7-3-9(12)11(14)10(13)4-7/h3-4,6,15H,2,5H2,1H3
InChIKeyWYQSNPAZQSSCRD-UHFFFAOYSA-N
XLogP1.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 107451191
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451222
N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451596
2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451547
N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451377
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
CID 114687766
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
4-[5-(methylaminomethyl)triazol-1-yl]phenol
CID 117167374
N-[[3-(4-fluoro-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451588
1-[3-(4-bromo-2-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107451386

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine (CID 107451598) is N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cnnn1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is WYQSNPAZQSSCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-2-15-5-8-6-16-17-18(8)7-3-9(12)11(14)10(13)4-7/h3-4,6,15H,2,5H2,1H3.
What are the key properties of N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine?
N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 256.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 107451598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).