(1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol

C17H21FN2O — CID 25143994

IUPAC(1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol
SMILESCC(CCc1ccc(F)nc1)NC[C@@H](O)c1ccccc1
InChIInChI=1S/C17H21FN2O/c1-13(7-8-14-9-10-17(18)20-11-14)19-12-16(21)15-5-3-2-4-6-15/h2-6,9-11,13,16,19,21H,7-8,12H2,1H3/t13?,16-/m1/s1
InChIKeyCOXJNAMVVZAMTG-FQNRMIAFSA-N
MW288.37 g/mol
LogP2.87
Rot. Bonds7

About (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol

(1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol (PubChem CID 25143994) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol
PubChem CID25143994
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name(1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol
SMILESCC(CCc1ccc(F)nc1)NC[C@@H](O)c1ccccc1
InChIInChI=1S/C17H21FN2O/c1-13(7-8-14-9-10-17(18)20-11-14)19-12-16(21)15-5-3-2-4-6-15/h2-6,9-11,13,16,19,21H,7-8,12H2,1H3/t13?,16-/m1/s1
InChIKeyCOXJNAMVVZAMTG-FQNRMIAFSA-N
XLogP2.87
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol?
The IUPAC name of (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol (CID 25143994) is (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol is CC(CCc1ccc(F)nc1)NC[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol?
The InChIKey is COXJNAMVVZAMTG-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-13(7-8-14-9-10-17(18)20-11-14)19-12-16(21)15-5-3-2-4-6-15/h2-6,9-11,13,16,19,21H,7-8,12H2,1H3/t13?,16-/m1/s1.
What are the key properties of (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol?
(1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol has a molecular weight of 288.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(6-fluoro-3-pyridinyl)butan-2-ylamino]-1-phenylethanol is sourced from PubChem (CID 25143994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).