2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine

C17H16BrF4NO2 — CID 144950020

IUPAC2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine
SMILESCOc1cc(F)cc(CNCCOc2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H16BrF4NO2/c1-24-15-5-11(4-14(19)9-15)10-23-2-3-25-16-7-12(17(20,21)22)6-13(18)8-16/h4-9,23H,2-3,10H2,1H3
InChIKeyULRRXXYBDADXCC-UHFFFAOYSA-N
MW422.22 g/mol
LogP4.78
Rot. Bonds7

About 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine

2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine (PubChem CID 144950020) has the molecular formula C17H16BrF4NO2 and a molecular weight of 422.22 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine
PubChem CID144950020
Molecular FormulaC17H16BrF4NO2
Molecular Weight422.22 g/mol
Exact Mass421.03
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine
SMILESCOc1cc(F)cc(CNCCOc2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H16BrF4NO2/c1-24-15-5-11(4-14(19)9-15)10-23-2-3-25-16-7-12(17(20,21)22)6-13(18)8-16/h4-9,23H,2-3,10H2,1H3
InChIKeyULRRXXYBDADXCC-UHFFFAOYSA-N
XLogP4.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine (CID 144950020) is 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine is COc1cc(F)cc(CNCCOc2cc(Br)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine?
The InChIKey is ULRRXXYBDADXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF4NO2/c1-24-15-5-11(4-14(19)9-15)10-23-2-3-25-16-7-12(17(20,21)22)6-13(18)8-16/h4-9,23H,2-3,10H2,1H3.
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine?
2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine has a molecular weight of 422.22 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 144950020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).