2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine

C11H9F5N4 — CID 116641837

IUPAC2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C11H9F5N4/c12-7-6(8(13)10(15)11(16)9(7)14)4-20-3-5(1-2-17)18-19-20/h3H,1-2,4,17H2
InChIKeyFOVRIKBCHVFPDN-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.52
Rot. Bonds4

About 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine

2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 116641837) has the molecular formula C11H9F5N4 and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
PubChem CID116641837
Molecular FormulaC11H9F5N4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C11H9F5N4/c12-7-6(8(13)10(15)11(16)9(7)14)4-20-3-5(1-2-17)18-19-20/h3H,1-2,4,17H2
InChIKeyFOVRIKBCHVFPDN-UHFFFAOYSA-N
XLogP1.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole
CID 62401385
2-[1-(2-fluoroethyl)triazol-4-yl]ethanamine
CID 116642361
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221711
2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 102858574
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanamine
CID 114933213
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116641942
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782
2-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanamine
CID 116642242
2-[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]ethanamine
CID 116642062
2-[1-[(3-propan-2-ylimidazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116641969
2-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 116641967

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine (CID 116641837) is 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine is NCCc1cn(Cc2c(F)c(F)c(F)c(F)c2F)nn1.
What is the InChIKey of 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is FOVRIKBCHVFPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N4/c12-7-6(8(13)10(15)11(16)9(7)14)4-20-3-5(1-2-17)18-19-20/h3H,1-2,4,17H2.
What are the key properties of 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine?
2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 292.21 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 116641837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).