N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine

C13H16ClFN4 — CID 91838892

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCCN(Cc1n[nH]c(C)n1)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFN4/c1-3-19(8-13-16-9(2)17-18-13)7-10-11(14)5-4-6-12(10)15/h4-6H,3,7-8H2,1-2H3,(H,16,17,18)
InChIKeyIOPKCFHTAWBSDU-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.93
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine

N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 91838892) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID91838892
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCCN(Cc1n[nH]c(C)n1)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFN4/c1-3-19(8-13-16-9(2)17-18-13)7-10-11(14)5-4-6-12(10)15/h4-6H,3,7-8H2,1-2H3,(H,16,17,18)
InChIKeyIOPKCFHTAWBSDU-UHFFFAOYSA-N
XLogP2.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine (CID 91838892) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine is CCN(Cc1n[nH]c(C)n1)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is IOPKCFHTAWBSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-3-19(8-13-16-9(2)17-18-13)7-10-11(14)5-4-6-12(10)15/h4-6H,3,7-8H2,1-2H3,(H,16,17,18).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 282.75 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 91838892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).