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

C12H14F2N4 — CID 63332710

IUPACN-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(F)ccc1F
InChIInChI=1S/C12H14F2N4/c1-18-8-16-17-12(18)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyGUOOFBAFEUBQQG-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.43
Rot. Bonds5

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

N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63332710) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63332710
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(F)ccc1F
InChIInChI=1S/C12H14F2N4/c1-18-8-16-17-12(18)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyGUOOFBAFEUBQQG-UHFFFAOYSA-N
XLogP1.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.43
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-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63332710) is N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is GUOOFBAFEUBQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-18-8-16-17-12(18)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 252.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63332710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).