N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine

C14H12BrClF2N2 — CID 106944470

IUPACN-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine
SMILESCCNC(c1ccncc1Cl)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H12BrClF2N2/c1-2-20-14(8-5-6-19-7-10(8)16)12-11(17)4-3-9(15)13(12)18/h3-7,14,20H,2H2,1H3
InChIKeyLKARZBLXOGJIIH-UHFFFAOYSA-N
MW361.62 g/mol
LogP4.47
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine (PubChem CID 106944470) has the molecular formula C14H12BrClF2N2 and a molecular weight of 361.62 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine
PubChem CID106944470
Molecular FormulaC14H12BrClF2N2
Molecular Weight361.62 g/mol
Exact Mass359.98
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine
SMILESCCNC(c1ccncc1Cl)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H12BrClF2N2/c1-2-20-14(8-5-6-19-7-10(8)16)12-11(17)4-3-9(15)13(12)18/h3-7,14,20H,2H2,1H3
InChIKeyLKARZBLXOGJIIH-UHFFFAOYSA-N
XLogP4.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 54.47
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

N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
CID 105175887
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(2,6-difluoro-3-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 82822811
N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 106942502
N-[(3-bromo-2,6-difluorophenyl)-pyridazin-4-ylmethyl]ethanamine
CID 106944428
N-[(2-chloro-6-fluorophenyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 105038137
N-[(3-chloro-4-pyridinyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 105149426
1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(3-methyl-4-pyridinyl)methanamine
CID 106942954
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(2,6-difluoro-3-methylphenyl)-(3-methoxy-4-pyridinyl)methyl]ethanamine
CID 105065970
N-[(4-bromo-2-chlorophenyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 105038084
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 106944490

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine (CID 106944470) is N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine is CCNC(c1ccncc1Cl)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine?
The InChIKey is LKARZBLXOGJIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClF2N2/c1-2-20-14(8-5-6-19-7-10(8)16)12-11(17)4-3-9(15)13(12)18/h3-7,14,20H,2H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine has a molecular weight of 361.62 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 106944470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).