N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine

C16H16BrClFNS — CID 106764378

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccccc1SC)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H16BrClFNS/c1-3-20-16(10-6-4-5-7-13(10)21-2)11-8-9-12(17)14(18)15(11)19/h4-9,16,20H,3H2,1-2H3
InChIKeyYZXKCSQILMZKEL-UHFFFAOYSA-N
MW388.73 g/mol
LogP5.66
Rot. Bonds5

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 106764378) has the molecular formula C16H16BrClFNS and a molecular weight of 388.73 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
PubChem CID106764378
Molecular FormulaC16H16BrClFNS
Molecular Weight388.73 g/mol
Exact Mass386.99
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccccc1SC)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H16BrClFNS/c1-3-20-16(10-6-4-5-7-13(10)21-2)11-8-9-12(17)14(18)15(11)19/h4-9,16,20H,3H2,1-2H3
InChIKeyYZXKCSQILMZKEL-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.73
LogP ≤ 55.66
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

N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106859024
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 106763059
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 106762425
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855252
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-chloro-3-methylphenyl)methyl]ethanamine
CID 106764878
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine
CID 106762905
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
CID 106762829
[(4-bromo-3-chloro-2-fluorophenyl)-(2-ethylphenyl)methyl]hydrazine
CID 106765526

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine (CID 106764378) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine is CCNC(c1ccccc1SC)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is YZXKCSQILMZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNS/c1-3-20-16(10-6-4-5-7-13(10)21-2)11-8-9-12(17)14(18)15(11)19/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 388.73 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 106764378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).