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

C14H18ClFN4O — CID 62450089

IUPACN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C14H18ClFN4O/c1-2-5-17-9-12-10-20(19-18-12)6-7-21-14-4-3-11(16)8-13(14)15/h3-4,8,10,17H,2,5-7,9H2,1H3
InChIKeyMXWBZOIYZXPDDA-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.65
Rot. Bonds8

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

N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 62450089) has the molecular formula C14H18ClFN4O and a molecular weight of 312.78 g/mol. Its IUPAC name is N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID62450089
Molecular FormulaC14H18ClFN4O
Molecular Weight312.78 g/mol
Exact Mass312.12
IUPAC NameN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C14H18ClFN4O/c1-2-5-17-9-12-10-20(19-18-12)6-7-21-14-4-3-11(16)8-13(14)15/h3-4,8,10,17H,2,5-7,9H2,1H3
InChIKeyMXWBZOIYZXPDDA-UHFFFAOYSA-N
XLogP2.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine (CID 62450089) is N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCOc2ccc(F)cc2Cl)nn1.
What is the InChIKey of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is MXWBZOIYZXPDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4O/c1-2-5-17-9-12-10-20(19-18-12)6-7-21-14-4-3-11(16)8-13(14)15/h3-4,8,10,17H,2,5-7,9H2,1H3.
What are the key properties of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 312.78 g/mol, XLogP of 2.65, 8 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]propan-1-amine is sourced from PubChem (CID 62450089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).