2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid

C14H16ClFN4O2 — CID 154787442

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1cn(C)nn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN4O2/c1-9(14(21)22)20(7-10-6-19(2)18-17-10)8-11-12(15)4-3-5-13(11)16/h3-6,9H,7-8H2,1-2H3,(H,21,22)
InChIKeyMRZQOTORNNPECO-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.08
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid

2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid (PubChem CID 154787442) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid
PubChem CID154787442
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1cn(C)nn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN4O2/c1-9(14(21)22)20(7-10-6-19(2)18-17-10)8-11-12(15)4-3-5-13(11)16/h3-6,9H,7-8H2,1-2H3,(H,21,22)
InChIKeyMRZQOTORNNPECO-UHFFFAOYSA-N
XLogP2.08
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid (CID 154787442) is 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid is CC(C(=O)O)N(Cc1cn(C)nn1)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid?
The InChIKey is MRZQOTORNNPECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-9(14(21)22)20(7-10-6-19(2)18-17-10)8-11-12(15)4-3-5-13(11)16/h3-6,9H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid?
2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid has a molecular weight of 326.76 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 154787442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).