1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine

C27H24F4N2O2 — CID 118471757

IUPAC1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine
SMILESCOc1cc(F)cc(C(C)NCCOc2cc(-c3ccc4ncccc4c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H24F4N2O2/c1-17(20-12-23(28)16-24(13-20)34-2)32-8-9-35-25-14-21(11-22(15-25)27(29,30)31)18-5-6-26-19(10-18)4-3-7-33-26/h3-7,10-17,32H,8-9H2,1-2H3
InChIKeyYQPTUVJYOQZHOV-UHFFFAOYSA-N
MW484.49 g/mol
LogP6.80
Rot. Bonds8

About 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine

1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine (PubChem CID 118471757) has the molecular formula C27H24F4N2O2 and a molecular weight of 484.49 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine
PubChem CID118471757
Molecular FormulaC27H24F4N2O2
Molecular Weight484.49 g/mol
Exact Mass484.18
IUPAC Name1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine
SMILESCOc1cc(F)cc(C(C)NCCOc2cc(-c3ccc4ncccc4c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H24F4N2O2/c1-17(20-12-23(28)16-24(13-20)34-2)32-8-9-35-25-14-21(11-22(15-25)27(29,30)31)18-5-6-26-19(10-18)4-3-7-33-26/h3-7,10-17,32H,8-9H2,1-2H3
InChIKeyYQPTUVJYOQZHOV-UHFFFAOYSA-N
XLogP6.80
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.49
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine?
The IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine (CID 118471757) is 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine.
What is the SMILES notation for 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine?
The canonical SMILES for 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine is COc1cc(F)cc(C(C)NCCOc2cc(-c3ccc4ncccc4c3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine?
The InChIKey is YQPTUVJYOQZHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O2/c1-17(20-12-23(28)16-24(13-20)34-2)32-8-9-35-25-14-21(11-22(15-25)27(29,30)31)18-5-6-26-19(10-18)4-3-7-33-26/h3-7,10-17,32H,8-9H2,1-2H3.
What are the key properties of 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine?
1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine has a molecular weight of 484.49 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine is sourced from PubChem (CID 118471757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).