3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol

C18H17FO2 — CID 114675253

IUPAC3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
SMILESCc1cccc(C)c1COc1cc(C#CCO)ccc1F
InChIInChI=1S/C18H17FO2/c1-13-5-3-6-14(2)16(13)12-21-18-11-15(7-4-10-20)8-9-17(18)19/h3,5-6,8-9,11,20H,10,12H2,1-2H3
InChIKeyAJPPOFGVGUQIIP-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.37
Rot. Bonds3

About 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol

3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol (PubChem CID 114675253) has the molecular formula C18H17FO2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
PubChem CID114675253
Molecular FormulaC18H17FO2
Molecular Weight284.33 g/mol
Exact Mass284.12
IUPAC Name3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
SMILESCc1cccc(C)c1COc1cc(C#CCO)ccc1F
InChIInChI=1S/C18H17FO2/c1-13-5-3-6-14(2)16(13)12-21-18-11-15(7-4-10-20)8-9-17(18)19/h3,5-6,8-9,11,20H,10,12H2,1-2H3
InChIKeyAJPPOFGVGUQIIP-UHFFFAOYSA-N
XLogP3.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.37
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-[4-fluoro-3-[(6-methoxy-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675166
3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
CID 114675177
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 107660278
3-[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675290
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol
CID 114675198
3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 114675273
2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile
CID 66874991
4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189
3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214756

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol (CID 114675253) is 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol is Cc1cccc(C)c1COc1cc(C#CCO)ccc1F.
What is the InChIKey of 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is AJPPOFGVGUQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2/c1-13-5-3-6-14(2)16(13)12-21-18-11-15(7-4-10-20)8-9-17(18)19/h3,5-6,8-9,11,20H,10,12H2,1-2H3.
What are the key properties of 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol?
3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 284.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114675253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).