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

C17H14F2O2 — CID 107660269

IUPAC3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1cccc(OCc2ccc(C#CCO)cc2F)c1F
InChIInChI=1S/C17H14F2O2/c1-12-4-2-6-16(17(12)19)21-11-14-8-7-13(5-3-9-20)10-15(14)18/h2,4,6-8,10,20H,9,11H2,1H3
InChIKeyALDLNAZIWAQYMR-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.20
Rot. Bonds3

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

3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 107660269) has the molecular formula C17H14F2O2 and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
PubChem CID107660269
Molecular FormulaC17H14F2O2
Molecular Weight288.29 g/mol
Exact Mass288.10
IUPAC Name3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1cccc(OCc2ccc(C#CCO)cc2F)c1F
InChIInChI=1S/C17H14F2O2/c1-12-4-2-6-16(17(12)19)21-11-14-8-7-13(5-3-9-20)10-15(14)18/h2,4,6-8,10,20H,9,11H2,1H3
InChIKeyALDLNAZIWAQYMR-UHFFFAOYSA-N
XLogP3.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.20
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-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 107660278
3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
CID 114675253
3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60800589
3-[3-[(5-fluoro-2-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 102983248
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
1,2-difluoro-3-[(2-fluoro-3-methylphenoxy)methyl]benzene
CID 107661926
3-[3-fluoro-4-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284681
3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 114857333
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene
CID 63418923
3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol
CID 106666501
2-fluoro-1-[(2-methoxy-5-methylphenyl)methoxy]-3-methylbenzene
CID 107662038
3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55163271

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol (CID 107660269) is 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol is Cc1cccc(OCc2ccc(C#CCO)cc2F)c1F.
What is the InChIKey of 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is ALDLNAZIWAQYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O2/c1-12-4-2-6-16(17(12)19)21-11-14-8-7-13(5-3-9-20)10-15(14)18/h2,4,6-8,10,20H,9,11H2,1H3.
What are the key properties of 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 288.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107660269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).