1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine

C17H19BrFNO — CID 104657463

IUPAC1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2cc(F)ccc2C)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-4-21-16-8-6-12(9-15(16)18)17(20-3)14-10-13(19)7-5-11(14)2/h5-10,17,20H,4H2,1-3H3
InChIKeyPVGUPJRUPAFFRE-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.60
Rot. Bonds5

About 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine

1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine (PubChem CID 104657463) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
PubChem CID104657463
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2cc(F)ccc2C)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-4-21-16-8-6-12(9-15(16)18)17(20-3)14-10-13(19)7-5-11(14)2/h5-10,17,20H,4H2,1-3H3
InChIKeyPVGUPJRUPAFFRE-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine (CID 104657463) is 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine is CCOc1ccc(C(NC)c2cc(F)ccc2C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine?
The InChIKey is PVGUPJRUPAFFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-4-21-16-8-6-12(9-15(16)18)17(20-3)14-10-13(19)7-5-11(14)2/h5-10,17,20H,4H2,1-3H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine?
1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine has a molecular weight of 352.25 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 104657463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).