N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine

C18H20BrF2NO2 — CID 123168641

IUPACN-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCCOc2cc(Br)cc(C(F)F)c2)c1
InChIInChI=1S/C18H20BrF2NO2/c1-12(13-4-3-5-16(9-13)23-2)22-6-7-24-17-10-14(18(20)21)8-15(19)11-17/h3-5,8-12,18,22H,6-7H2,1-2H3
InChIKeyRCKQGKVGSXPGKO-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.12
Rot. Bonds8

About N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine

N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 123168641) has the molecular formula C18H20BrF2NO2 and a molecular weight of 400.26 g/mol. Its IUPAC name is N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID123168641
Molecular FormulaC18H20BrF2NO2
Molecular Weight400.26 g/mol
Exact Mass399.06
IUPAC NameN-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCCOc2cc(Br)cc(C(F)F)c2)c1
InChIInChI=1S/C18H20BrF2NO2/c1-12(13-4-3-5-16(9-13)23-2)22-6-7-24-17-10-14(18(20)21)8-15(19)11-17/h3-5,8-12,18,22H,6-7H2,1-2H3
InChIKeyRCKQGKVGSXPGKO-UHFFFAOYSA-N
XLogP5.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.12
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 N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine (CID 123168641) is N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc(C(C)NCCOc2cc(Br)cc(C(F)F)c2)c1.
What is the InChIKey of N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is RCKQGKVGSXPGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF2NO2/c1-12(13-4-3-5-16(9-13)23-2)22-6-7-24-17-10-14(18(20)21)8-15(19)11-17/h3-5,8-12,18,22H,6-7H2,1-2H3.
What are the key properties of N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine?
N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 400.26 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 123168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).