1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine

C16H16BrF2NO — CID 107539154

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C16H16BrF2NO/c1-20-14(9-10-4-3-5-11(8-10)21-2)12-6-7-13(18)16(19)15(12)17/h3-8,14,20H,9H2,1-2H3
InChIKeySXHPBDMLUMSDBT-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.24
Rot. Bonds5

About 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine

1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine (PubChem CID 107539154) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
PubChem CID107539154
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C16H16BrF2NO/c1-20-14(9-10-4-3-5-11(8-10)21-2)12-6-7-13(18)16(19)15(12)17/h3-8,14,20H,9H2,1-2H3
InChIKeySXHPBDMLUMSDBT-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 107539107
1-(2-bromo-4-chlorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 107988818
1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 105398845
1-(2,6-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 61063803
1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 82772035
1-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 43561440
2-(3-methoxyphenyl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 79217018
[1-(3-bromo-4-fluorophenyl)-2-(3-methoxyphenyl)ethyl]hydrazine
CID 105264219
2-(3-bromophenyl)-1-(2-chloro-4-methoxyphenyl)-N-methylethanamine
CID 63504239
1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 107539105
1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 107538975
2-(3-methoxyphenyl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43625329

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine (CID 107539154) is 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine is CNC(Cc1cccc(OC)c1)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The InChIKey is SXHPBDMLUMSDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-20-14(9-10-4-3-5-11(8-10)21-2)12-6-7-13(18)16(19)15(12)17/h3-8,14,20H,9H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine has a molecular weight of 356.21 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 107539154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).