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

C21H18FN3O — CID 164915539

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine
SMILESCc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C21H18FN3O/c1-13-10-11-17(22)19(24-13)12-18(23)14-6-2-3-7-15(14)21-16-8-4-5-9-20(16)26-25-21/h2-11,18H,12,23H2,1H3/t18-/m0/s1
InChIKeyQVVGKUPYQMYUFR-SFHVURJKSA-N
MW347.39 g/mol
LogP4.58
Rot. Bonds4

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

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine (PubChem CID 164915539) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine
PubChem CID164915539
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine
SMILESCc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C21H18FN3O/c1-13-10-11-17(22)19(24-13)12-18(23)14-6-2-3-7-15(14)21-16-8-4-5-9-20(16)26-25-21/h2-11,18H,12,23H2,1H3/t18-/m0/s1
InChIKeyQVVGKUPYQMYUFR-SFHVURJKSA-N
XLogP4.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.58
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-(3-fluoro-6-methyl-2-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine (CID 164915539) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine is Cc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3ccccc23)n1.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine?
The InChIKey is QVVGKUPYQMYUFR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-10-11-17(22)19(24-13)12-18(23)14-6-2-3-7-15(14)21-16-8-4-5-9-20(16)26-25-21/h2-11,18H,12,23H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine has a molecular weight of 347.39 g/mol, XLogP of 4.58, 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-(3-fluoro-6-methyl-2-pyridinyl)ethanamine is sourced from PubChem (CID 164915539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).