2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine

C15H21BrFNO2 — CID 116764661

IUPAC2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Br)C1(OC)CCOCC1
InChIInChI=1S/C15H21BrFNO2/c1-18-13(15(19-2)6-8-20-9-7-15)10-11-4-3-5-12(17)14(11)16/h3-5,13,18H,6-10H2,1-2H3
InChIKeyKSMHEDWBQFQCCY-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.91
Rot. Bonds5

About 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine

2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine (PubChem CID 116764661) has the molecular formula C15H21BrFNO2 and a molecular weight of 346.24 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine
PubChem CID116764661
Molecular FormulaC15H21BrFNO2
Molecular Weight346.24 g/mol
Exact Mass345.07
IUPAC Name2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Br)C1(OC)CCOCC1
InChIInChI=1S/C15H21BrFNO2/c1-18-13(15(19-2)6-8-20-9-7-15)10-11-4-3-5-12(17)14(11)16/h3-5,13,18H,6-10H2,1-2H3
InChIKeyKSMHEDWBQFQCCY-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine (CID 116764661) is 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine is CNC(Cc1cccc(F)c1Br)C1(OC)CCOCC1.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine?
The InChIKey is KSMHEDWBQFQCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2/c1-18-13(15(19-2)6-8-20-9-7-15)10-11-4-3-5-12(17)14(11)16/h3-5,13,18H,6-10H2,1-2H3.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine?
2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine has a molecular weight of 346.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine is sourced from PubChem (CID 116764661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).