1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine

C16H16BrF2NO — CID 105412591

IUPAC1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cc(F)cc(F)c1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H16BrF2NO/c1-20-15(7-10-5-12(18)9-13(19)6-10)14-4-3-11(17)8-16(14)21-2/h3-6,8-9,15,20H,7H2,1-2H3
InChIKeyBITGUBSAEGDVRU-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.24
Rot. Bonds5

About 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine

1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine (PubChem CID 105412591) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
PubChem CID105412591
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cc(F)cc(F)c1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H16BrF2NO/c1-20-15(7-10-5-12(18)9-13(19)6-10)14-4-3-11(17)8-16(14)21-2/h3-6,8-9,15,20H,7H2,1-2H3
InChIKeyBITGUBSAEGDVRU-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

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-2-(4-fluorophenyl)-N-methylethanamine
CID 115369427
1-(4-bromo-2-methoxyphenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 115369429
1-(5-bromo-2-methylphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105412712
1-(4-bromo-2-methoxyphenyl)-2-(5-bromo-3-pyridinyl)-N-methylethanamine
CID 105036711
1-(5-bromo-2-chlorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105412254
2-(3-bromo-5-fluorophenyl)-1-(5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 105015525
2-(4-bromophenyl)-1-(5-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 43485689
1-(2,5-dibromophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 115830032
1-(4-bromo-2-methoxyphenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830255
2-(5-bromo-2-fluorophenyl)-1-(2-methoxy-4-methylphenyl)-N-methylethanamine
CID 106792000
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115818264
1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 104990055

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine (CID 105412591) is 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine is CNC(Cc1cc(F)cc(F)c1)c1ccc(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine?
The InChIKey is BITGUBSAEGDVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-20-15(7-10-5-12(18)9-13(19)6-10)14-4-3-11(17)8-16(14)21-2/h3-6,8-9,15,20H,7H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine?
1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-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-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 105412591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).