(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine

C21H16F3N3O — CID 164915354

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine
SMILESN[C@@H](Cc1cccc(C(F)(F)F)n1)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)19-11-5-6-13(26-19)12-17(25)14-7-1-2-8-15(14)20-16-9-3-4-10-18(16)28-27-20/h1-11,17H,12,25H2/t17-/m0/s1
InChIKeyUJMQDABQARHVAM-KRWDZBQOSA-N
MW383.37 g/mol
LogP5.15
Rot. Bonds4

About (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine (PubChem CID 164915354) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine
PubChem CID164915354
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine
SMILESN[C@@H](Cc1cccc(C(F)(F)F)n1)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)19-11-5-6-13(26-19)12-17(25)14-7-1-2-8-15(14)20-16-9-3-4-10-18(16)28-27-20/h1-11,17H,12,25H2/t17-/m0/s1
InChIKeyUJMQDABQARHVAM-KRWDZBQOSA-N
XLogP5.15
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine (CID 164915354) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine is N[C@@H](Cc1cccc(C(F)(F)F)n1)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine?
The InChIKey is UJMQDABQARHVAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)19-11-5-6-13(26-19)12-17(25)14-7-1-2-8-15(14)20-16-9-3-4-10-18(16)28-27-20/h1-11,17H,12,25H2/t17-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine has a molecular weight of 383.37 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanamine is sourced from PubChem (CID 164915354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).