N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine

C14H16ClFN4O — CID 62450091

IUPACN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(OCCn2cc(CNC3CC3)nn2)c(Cl)c1
InChIInChI=1S/C14H16ClFN4O/c15-13-7-10(16)1-4-14(13)21-6-5-20-9-12(18-19-20)8-17-11-2-3-11/h1,4,7,9,11,17H,2-3,5-6,8H2
InChIKeyQRGKHYAYRVCFRR-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.40
Rot. Bonds7

About N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine

N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine (PubChem CID 62450091) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
PubChem CID62450091
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC NameN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(OCCn2cc(CNC3CC3)nn2)c(Cl)c1
InChIInChI=1S/C14H16ClFN4O/c15-13-7-10(16)1-4-14(13)21-6-5-20-9-12(18-19-20)8-17-11-2-3-11/h1,4,7,9,11,17H,2-3,5-6,8H2
InChIKeyQRGKHYAYRVCFRR-UHFFFAOYSA-N
XLogP2.40
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine (CID 62450091) is N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine is Fc1ccc(OCCn2cc(CNC3CC3)nn2)c(Cl)c1.
What is the InChIKey of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is QRGKHYAYRVCFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c15-13-7-10(16)1-4-14(13)21-6-5-20-9-12(18-19-20)8-17-11-2-3-11/h1,4,7,9,11,17H,2-3,5-6,8H2.
What are the key properties of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine?
N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 310.76 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62450091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).