1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine

C16H16BrClFNO — CID 105398845

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C16H16BrClFNO/c1-20-16(7-10-4-3-5-11(6-10)21-2)12-8-14(18)13(17)9-15(12)19/h3-6,8-9,16,20H,7H2,1-2H3
InChIKeyYWKCHXBZUZGXJH-UHFFFAOYSA-N
MW372.67 g/mol
LogP4.75
Rot. Bonds5

About 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine

1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine (PubChem CID 105398845) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
PubChem CID105398845
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C16H16BrClFNO/c1-20-16(7-10-4-3-5-11(6-10)21-2)12-8-14(18)13(17)9-15(12)19/h3-6,8-9,16,20H,7H2,1-2H3
InChIKeyYWKCHXBZUZGXJH-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 82772035
1-(2-bromo-4-chlorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 107988818
1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 107539154
1-(4-bromo-5-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-N-methylethanamine
CID 105398790
1-(2,6-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 61063803
2-(3-bromophenyl)-1-(2-chloro-4-methoxyphenyl)-N-methylethanamine
CID 63504239
1-(3-chloro-4-pyridinyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 105133902
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
1-(3-chlorothiophen-2-yl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 80529156
2-(3-methoxyphenyl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43625329

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine (CID 105398845) is 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine is CNC(Cc1cccc(OC)c1)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The InChIKey is YWKCHXBZUZGXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-20-16(7-10-4-3-5-11(6-10)21-2)12-8-14(18)13(17)9-15(12)19/h3-6,8-9,16,20H,7H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine has a molecular weight of 372.67 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 105398845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).