(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol

C17H15FO2 — CID 107720667

IUPAC(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(OCC#Cc2ccccc2)cc1F
InChIInChI=1S/C17H15FO2/c1-13(19)16-10-9-15(12-17(16)18)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,19H,11H2,1H3/t13-/m0/s1
InChIKeyILLBLMWAXNQNIO-ZDUSSCGKSA-N
MW270.30 g/mol
LogP3.31
Rot. Bonds3

About (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol

(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol (PubChem CID 107720667) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol
PubChem CID107720667
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(OCC#Cc2ccccc2)cc1F
InChIInChI=1S/C17H15FO2/c1-13(19)16-10-9-15(12-17(16)18)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,19H,11H2,1H3/t13-/m0/s1
InChIKeyILLBLMWAXNQNIO-ZDUSSCGKSA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol (CID 107720667) is (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol is C[C@H](O)c1ccc(OCC#Cc2ccccc2)cc1F.
What is the InChIKey of (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol?
The InChIKey is ILLBLMWAXNQNIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15FO2/c1-13(19)16-10-9-15(12-17(16)18)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,19H,11H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol?
(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol has a molecular weight of 270.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol is sourced from PubChem (CID 107720667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).