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

C20H16FN3O — CID 164915542

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine
SMILESN[C@@H](Cc1ncccc1F)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C20H16FN3O/c21-16-9-5-11-23-18(16)12-17(22)13-6-1-2-7-14(13)20-15-8-3-4-10-19(15)25-24-20/h1-11,17H,12,22H2/t17-/m0/s1
InChIKeyCJSVLUSGVLJKLG-KRWDZBQOSA-N
MW333.37 g/mol
LogP4.27
Rot. Bonds4

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

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine (PubChem CID 164915542) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine
PubChem CID164915542
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine
SMILESN[C@@H](Cc1ncccc1F)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C20H16FN3O/c21-16-9-5-11-23-18(16)12-17(22)13-6-1-2-7-14(13)20-15-8-3-4-10-19(15)25-24-20/h1-11,17H,12,22H2/t17-/m0/s1
InChIKeyCJSVLUSGVLJKLG-KRWDZBQOSA-N
XLogP4.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.27
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-2-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine (CID 164915542) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine is N[C@@H](Cc1ncccc1F)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine?
The InChIKey is CJSVLUSGVLJKLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16FN3O/c21-16-9-5-11-23-18(16)12-17(22)13-6-1-2-7-14(13)20-15-8-3-4-10-19(15)25-24-20/h1-11,17H,12,22H2/t17-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-2-pyridinyl)ethanamine has a molecular weight of 333.37 g/mol, XLogP of 4.27, 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-2-pyridinyl)ethanamine is sourced from PubChem (CID 164915542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).