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

C14H11FN2O2 — CID 81326043

IUPAC3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(OCc2ncccn2)c1
InChIInChI=1S/C14H11FN2O2/c15-12-7-11(3-1-6-18)8-13(9-12)19-10-14-16-4-2-5-17-14/h2,4-5,7-9,18H,6,10H2
InChIKeyQVVHJIGVGXEJBH-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.54
Rot. Bonds3

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

3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 81326043) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
PubChem CID81326043
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(OCc2ncccn2)c1
InChIInChI=1S/C14H11FN2O2/c15-12-7-11(3-1-6-18)8-13(9-12)19-10-14-16-4-2-5-17-14/h2,4-5,7-9,18H,6,10H2
InChIKeyQVVHJIGVGXEJBH-UHFFFAOYSA-N
XLogP1.54
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
3-[3-fluoro-5-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348434
3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885357
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
3-[3-(2-cyclopropylethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81325890
3-[3-fluoro-5-(2-propoxyethoxy)phenyl]prop-2-yn-1-ol
CID 106455448
3-(3-fluoro-5-propan-2-yloxyphenyl)prop-2-yn-1-ol
CID 81325814
4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 81325820
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol (CID 81326043) is 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)cc(OCc2ncccn2)c1.
What is the InChIKey of 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is QVVHJIGVGXEJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2/c15-12-7-11(3-1-6-18)8-13(9-12)19-10-14-16-4-2-5-17-14/h2,4-5,7-9,18H,6,10H2.
What are the key properties of 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 258.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 81326043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).