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

C14H18F2N4 — CID 80681764

IUPAC1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCc1cc(F)c(C(C)NCCc2ncn(C)n2)cc1F
InChIInChI=1S/C14H18F2N4/c1-9-6-13(16)11(7-12(9)15)10(2)17-5-4-14-18-8-20(3)19-14/h6-8,10,17H,4-5H2,1-3H3
InChIKeyDGWNTKCQKDLJGZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.30
Rot. Bonds5

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

1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (PubChem CID 80681764) has the molecular formula C14H18F2N4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
PubChem CID80681764
Molecular FormulaC14H18F2N4
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCc1cc(F)c(C(C)NCCc2ncn(C)n2)cc1F
InChIInChI=1S/C14H18F2N4/c1-9-6-13(16)11(7-12(9)15)10(2)17-5-4-14-18-8-20(3)19-14/h6-8,10,17H,4-5H2,1-3H3
InChIKeyDGWNTKCQKDLJGZ-UHFFFAOYSA-N
XLogP2.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (CID 80681764) is 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is Cc1cc(F)c(C(C)NCCc2ncn(C)n2)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The InChIKey is DGWNTKCQKDLJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4/c1-9-6-13(16)11(7-12(9)15)10(2)17-5-4-14-18-8-20(3)19-14/h6-8,10,17H,4-5H2,1-3H3.
What are the key properties of 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine has a molecular weight of 280.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 80681764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).