(1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine

C21H19Cl2FN2O — CID 59446357

IUPAC(1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine
SMILESCCO[C@H](c1ccc(-c2cncc(F)c2)cc1)[C@@H](N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2FN2O/c1-2-27-21(20(25)15-7-8-18(22)19(23)10-15)14-5-3-13(4-6-14)16-9-17(24)12-26-11-16/h3-12,20-21H,2,25H2,1H3/t20-,21+/m0/s1
InChIKeyNINGKCLOEIQCRI-LEWJYISDSA-N
MW405.30 g/mol
LogP5.97
Rot. Bonds6

About (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine

(1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine (PubChem CID 59446357) has the molecular formula C21H19Cl2FN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine
PubChem CID59446357
Molecular FormulaC21H19Cl2FN2O
Molecular Weight405.30 g/mol
Exact Mass404.09
IUPAC Name(1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine
SMILESCCO[C@H](c1ccc(-c2cncc(F)c2)cc1)[C@@H](N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2FN2O/c1-2-27-21(20(25)15-7-8-18(22)19(23)10-15)14-5-3-13(4-6-14)16-9-17(24)12-26-11-16/h3-12,20-21H,2,25H2,1H3/t20-,21+/m0/s1
InChIKeyNINGKCLOEIQCRI-LEWJYISDSA-N
XLogP5.97
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine?
The IUPAC name of (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine (CID 59446357) is (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine.
What is the SMILES notation for (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine?
The canonical SMILES for (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine is CCO[C@H](c1ccc(-c2cncc(F)c2)cc1)[C@@H](N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine?
The InChIKey is NINGKCLOEIQCRI-LEWJYISDSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O/c1-2-27-21(20(25)15-7-8-18(22)19(23)10-15)14-5-3-13(4-6-14)16-9-17(24)12-26-11-16/h3-12,20-21H,2,25H2,1H3/t20-,21+/m0/s1.
What are the key properties of (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine?
(1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine has a molecular weight of 405.30 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3,4-dichlorophenyl)-2-ethoxy-2-[4-(5-fluoro-3-pyridinyl)phenyl]ethanamine is sourced from PubChem (CID 59446357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).