1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine

C21H20ClFN2O — CID 58019987

IUPAC1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine
SMILESCOc1ccc(Cc2ccc(C(C)N)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H20ClFN2O/c1-13(24)18-8-6-14(12-25-18)10-16-7-9-19(26-2)20(21(16)23)15-4-3-5-17(22)11-15/h3-9,11-13H,10,24H2,1-2H3
InChIKeyLZDWUWDXXMCKTL-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.16
Rot. Bonds5

About 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine

1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine (PubChem CID 58019987) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine
PubChem CID58019987
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine
SMILESCOc1ccc(Cc2ccc(C(C)N)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H20ClFN2O/c1-13(24)18-8-6-14(12-25-18)10-16-7-9-19(26-2)20(21(16)23)15-4-3-5-17(22)11-15/h3-9,11-13H,10,24H2,1-2H3
InChIKeyLZDWUWDXXMCKTL-UHFFFAOYSA-N
XLogP5.16
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine?
The IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine (CID 58019987) is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine.
What is the SMILES notation for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine?
The canonical SMILES for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine is COc1ccc(Cc2ccc(C(C)N)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine?
The InChIKey is LZDWUWDXXMCKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c1-13(24)18-8-6-14(12-25-18)10-16-7-9-19(26-2)20(21(16)23)15-4-3-5-17(22)11-15/h3-9,11-13H,10,24H2,1-2H3.
What are the key properties of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine?
1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine has a molecular weight of 370.86 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethanamine is sourced from PubChem (CID 58019987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).