N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine

C16H17BrClFN2 — CID 106762929

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)c1ncc(C)cc1C
InChIInChI=1S/C16H17BrClFN2/c1-4-20-16(15-10(3)7-9(2)8-21-15)11-5-6-12(17)13(18)14(11)19/h5-8,16,20H,4H2,1-3H3
InChIKeyPJLRWQOUXMUUTH-UHFFFAOYSA-N
MW371.68 g/mol
LogP4.95
Rot. Bonds4

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine (PubChem CID 106762929) 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)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine
PubChem CID106762929
Molecular FormulaC16H17BrClFN2
Molecular Weight371.68 g/mol
Exact Mass370.02
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)c1ncc(C)cc1C
InChIInChI=1S/C16H17BrClFN2/c1-4-20-16(15-10(3)7-9(2)8-21-15)11-5-6-12(17)13(18)14(11)19/h5-8,16,20H,4H2,1-3H3
InChIKeyPJLRWQOUXMUUTH-UHFFFAOYSA-N
XLogP4.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.68
LogP ≤ 54.95
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

(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methanol
CID 106762147
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106859024
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-chloro-3-methylphenyl)methyl]ethanamine
CID 106764878
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)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine
CID 106762810
N-[(3,5-dichloro-2-pyridinyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine
CID 107513634
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine
CID 106762905
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 106764378

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine (CID 106762929) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine is CCNC(c1ccc(Br)c(Cl)c1F)c1ncc(C)cc1C.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The InChIKey is PJLRWQOUXMUUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN2/c1-4-20-16(15-10(3)7-9(2)8-21-15)11-5-6-12(17)13(18)14(11)19/h5-8,16,20H,4H2,1-3H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine has a molecular weight of 371.68 g/mol, XLogP of 4.95, 4 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)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 106762929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).