[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine

C11H12ClFN4O — CID 62450451

IUPAC[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C11H12ClFN4O/c12-10-5-8(13)1-2-11(10)18-4-3-17-7-9(6-14)15-16-17/h1-2,5,7H,3-4,6,14H2
InChIKeyHKUYRGAJGPGFCQ-UHFFFAOYSA-N
MW270.69 g/mol
LogP1.61
Rot. Bonds5

About [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine

[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine (PubChem CID 62450451) has the molecular formula C11H12ClFN4O and a molecular weight of 270.69 g/mol. Its IUPAC name is [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine
PubChem CID62450451
Molecular FormulaC11H12ClFN4O
Molecular Weight270.69 g/mol
Exact Mass270.07
IUPAC Name[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C11H12ClFN4O/c12-10-5-8(13)1-2-11(10)18-4-3-17-7-9(6-14)15-16-17/h1-2,5,7H,3-4,6,14H2
InChIKeyHKUYRGAJGPGFCQ-UHFFFAOYSA-N
XLogP1.61
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride
CID 155515216
1H-1,2,3-Triazole, 4-((2-chlorophenoxy)methyl)-1-phenyl-
CID 3065713
4-[(2,4-Dichlorophenoxy)methyl]-1-dodecyl-triazole
CID 60144742
1-[2-(2-Chloro-4-fluorophenoxy)ethyl]triazole
CID 86816492
2-(2-chlorophenoxy)-N-methyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 132302693
4-Ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole
CID 175708386
4-((2-Chlorophenoxy) methyl)-1-(3,7-dimethylocta-2,6-dienyl)-1h-1,2,3-triazole
CID 129883622
4-((4-Chlorophenoxy)methyl)-1-(3,7-dimethylocta-2,6-dienyl)-1h-1,2,3-triazole
CID 129883780
4-[(2-Chlorophenoxy)methyl]-1-octyltriazole
CID 135076192
(1-(2-(4-Fluorophenoxy)ethyl)-1H-1,2,3-triazol-4-yl)methanamine
CID 55029659
4-(Chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole
CID 55067098
4-(2-Chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole
CID 55071340

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine (CID 62450451) is [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine is NCc1cn(CCOc2ccc(F)cc2Cl)nn1.
What is the InChIKey of [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine?
The InChIKey is HKUYRGAJGPGFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O/c12-10-5-8(13)1-2-11(10)18-4-3-17-7-9(6-14)15-16-17/h1-2,5,7H,3-4,6,14H2.
What are the key properties of [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine?
[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine has a molecular weight of 270.69 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62450451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).