N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline

C19H18F4N4O4 — CID 155540837

IUPACN-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
SMILESCOc1cc(F)c(OCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C19H18F4N4O4/c1-28-17-8-13(20)16(9-18(17)29-2)30-6-5-25-14-7-12(31-19(21,22)23)3-4-15(14)27-11-24-10-26-27/h3-4,7-11,25H,5-6H2,1-2H3
InChIKeyPYYIGCOYKBWLCG-UHFFFAOYSA-N
MW442.37 g/mol
LogP3.81
Rot. Bonds9

About N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline

N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline (PubChem CID 155540837) has the molecular formula C19H18F4N4O4 and a molecular weight of 442.37 g/mol. Its IUPAC name is N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
PubChem CID155540837
Molecular FormulaC19H18F4N4O4
Molecular Weight442.37 g/mol
Exact Mass442.13
IUPAC NameN-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
SMILESCOc1cc(F)c(OCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C19H18F4N4O4/c1-28-17-8-13(20)16(9-18(17)29-2)30-6-5-25-14-7-12(31-19(21,22)23)3-4-15(14)27-11-24-10-26-27/h3-4,7-11,25H,5-6H2,1-2H3
InChIKeyPYYIGCOYKBWLCG-UHFFFAOYSA-N
XLogP3.81
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The IUPAC name of N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline (CID 155540837) is N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline is COc1cc(F)c(OCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC.
What is the InChIKey of N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The InChIKey is PYYIGCOYKBWLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O4/c1-28-17-8-13(20)16(9-18(17)29-2)30-6-5-25-14-7-12(31-19(21,22)23)3-4-15(14)27-11-24-10-26-27/h3-4,7-11,25H,5-6H2,1-2H3.
What are the key properties of N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline has a molecular weight of 442.37 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 155540837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).