1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine

C16H16BrClFNO — CID 106762446

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine
SMILESCCNC(COc1ccccc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H16BrClFNO/c1-2-20-14(10-21-11-6-4-3-5-7-11)12-8-9-13(17)15(18)16(12)19/h3-9,14,20H,2,10H2,1H3
InChIKeyYGRJTQKQGVPJMK-UHFFFAOYSA-N
MW372.67 g/mol
LogP4.97
Rot. Bonds6

About 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine

1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine (PubChem CID 106762446) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine
PubChem CID106762446
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine
SMILESCCNC(COc1ccccc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H16BrClFNO/c1-2-20-14(10-21-11-6-4-3-5-7-11)12-8-9-13(17)15(18)16(12)19/h3-9,14,20H,2,10H2,1H3
InChIKeyYGRJTQKQGVPJMK-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 54.97
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-(3-bromo-2-fluorophenyl)-2-(4-chlorophenoxy)-N-ethylethanamine
CID 106648061
1-(2-chloro-5-fluorophenyl)-N-ethyl-2-phenoxyethanamine
CID 105394867
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 106762300
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-bromophenyl)-N-ethylethanamine
CID 106762284
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 106764869
N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine
CID 106762282
1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine
CID 106762218
1-(4-bromo-3-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 106764781
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 106764707
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 106764378
1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
CID 106762753
3-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 106763459

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine (CID 106762446) is 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine is CCNC(COc1ccccc1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine?
The InChIKey is YGRJTQKQGVPJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-2-20-14(10-21-11-6-4-3-5-7-11)12-8-9-13(17)15(18)16(12)19/h3-9,14,20H,2,10H2,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine?
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine has a molecular weight of 372.67 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine is sourced from PubChem (CID 106762446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).