3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol

C17H15FO2 — CID 107660278

IUPAC3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1cccc(OCc2ccc(C#CCO)cc2)c1F
InChIInChI=1S/C17H15FO2/c1-13-4-2-6-16(17(13)18)20-12-15-9-7-14(8-10-15)5-3-11-19/h2,4,6-10,19H,11-12H2,1H3
InChIKeyZZVIJIDRSBUILC-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.06
Rot. Bonds3

About 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol

3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 107660278) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
PubChem CID107660278
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1cccc(OCc2ccc(C#CCO)cc2)c1F
InChIInChI=1S/C17H15FO2/c1-13-4-2-6-16(17(13)18)20-12-15-9-7-14(8-10-15)5-3-11-19/h2,4,6-10,19H,11-12H2,1H3
InChIKeyZZVIJIDRSBUILC-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 107660269
3-[3-[(5-fluoro-2-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 102983248
3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
CID 114675253
3-[4-(phenoxymethyl)phenyl]prop-2-yn-1-ol
CID 54970199
4-[(2-fluoro-3-methylphenoxy)methyl]pyridine
CID 107661921
3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214756
ethane;3-(4-fluorophenyl)prop-2-yn-1-ol
CID 163382607
3-(4-fluorophenyl)prop-2-yn-1-ol
CID 2782698
3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol
CID 107709800
3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 60799873
4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 63036941
3-[(2-fluoro-3-methylphenoxy)methyl]furan
CID 107661892

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol (CID 107660278) is 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol is Cc1cccc(OCc2ccc(C#CCO)cc2)c1F.
What is the InChIKey of 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is ZZVIJIDRSBUILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2/c1-13-4-2-6-16(17(13)18)20-12-15-9-7-14(8-10-15)5-3-11-19/h2,4,6-10,19H,11-12H2,1H3.
What are the key properties of 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol?
3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 270.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107660278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).