3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol

C17H15FO3 — CID 81314113

IUPAC3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(OCCOc2ccccc2)c1
InChIInChI=1S/C17H15FO3/c18-15-11-14(5-4-8-19)12-17(13-15)21-10-9-20-16-6-2-1-3-7-16/h1-3,6-7,11-13,19H,8-10H2
InChIKeyXDRTZJLGRPWEHG-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.63
Rot. Bonds5

About 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol

3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 81314113) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
PubChem CID81314113
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(OCCOc2ccccc2)c1
InChIInChI=1S/C17H15FO3/c18-15-11-14(5-4-8-19)12-17(13-15)21-10-9-20-16-6-2-1-3-7-16/h1-3,6-7,11-13,19H,8-10H2
InChIKeyXDRTZJLGRPWEHG-UHFFFAOYSA-N
XLogP2.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
3-[3-fluoro-5-(2-propoxyethoxy)phenyl]prop-2-yn-1-ol
CID 106455448
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 81326043
3-[3-(2-cyclopropylethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81325890
3-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 81326509
3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326195
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
3-[3-fluoro-5-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348434
3-(3-fluoro-5-propan-2-yloxyphenyl)prop-2-yn-1-ol
CID 81325814
4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 81326442
3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885357
4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol (CID 81314113) is 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)cc(OCCOc2ccccc2)c1.
What is the InChIKey of 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is XDRTZJLGRPWEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c18-15-11-14(5-4-8-19)12-17(13-15)21-10-9-20-16-6-2-1-3-7-16/h1-3,6-7,11-13,19H,8-10H2.
What are the key properties of 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 286.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 81314113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).