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

C16H17BrClFN2 — CID 106762905

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine
SMILESCCNC(c1ccncc1CC)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H17BrClFN2/c1-3-10-9-20-8-7-11(10)16(21-4-2)12-5-6-13(17)14(18)15(12)19/h5-9,16,21H,3-4H2,1-2H3
InChIKeyYKXNRHLTBJIZJV-UHFFFAOYSA-N
MW371.68 g/mol
LogP4.90
Rot. Bonds5

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

N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine (PubChem CID 106762905) has the molecular formula C16H17BrClFN2 and a molecular weight of 371.68 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine
PubChem CID106762905
Molecular FormulaC16H17BrClFN2
Molecular Weight371.68 g/mol
Exact Mass370.02
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine
SMILESCCNC(c1ccncc1CC)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H17BrClFN2/c1-3-10-9-20-8-7-11(10)16(21-4-2)12-5-6-13(17)14(18)15(12)19/h5-9,16,21H,3-4H2,1-2H3
InChIKeyYKXNRHLTBJIZJV-UHFFFAOYSA-N
XLogP4.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.68
LogP ≤ 54.90
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)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-chloro-4-pyridinyl)-N-methylmethanamine
CID 106764894
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
CID 106762829
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-methylsulfanylphenyl)methyl]ethanamine
CID 106764378
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine
CID 106762810
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine
CID 106762929
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 106763059
[(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)-(3-ethyl-4-pyridinyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine (CID 106762905) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine is CCNC(c1ccncc1CC)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine?
The InChIKey is YKXNRHLTBJIZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN2/c1-3-10-9-20-8-7-11(10)16(21-4-2)12-5-6-13(17)14(18)15(12)19/h5-9,16,21H,3-4H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine has a molecular weight of 371.68 g/mol, XLogP of 4.90, 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)-(3-ethyl-4-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 106762905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).