1-but-2-ynoxy-2-fluoro-3-methylbenzene

C11H11FO — CID 103988295

IUPAC1-but-2-ynoxy-2-fluoro-3-methylbenzene
SMILESCC#CCOc1cccc(C)c1F
InChIInChI=1S/C11H11FO/c1-3-4-8-13-10-7-5-6-9(2)11(10)12/h5-7H,8H2,1-2H3
InChIKeyIJIKBTUOQQRZQH-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.54
Rot. Bonds2

About 1-but-2-ynoxy-2-fluoro-3-methylbenzene

1-but-2-ynoxy-2-fluoro-3-methylbenzene (PubChem CID 103988295) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-but-2-ynoxy-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-but-2-ynoxy-2-fluoro-3-methylbenzene
PubChem CID103988295
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name1-but-2-ynoxy-2-fluoro-3-methylbenzene
SMILESCC#CCOc1cccc(C)c1F
InChIInChI=1S/C11H11FO/c1-3-4-8-13-10-7-5-6-9(2)11(10)12/h5-7H,8H2,1-2H3
InChIKeyIJIKBTUOQQRZQH-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
1-(2,2-difluoroethoxy)-2-fluoro-3-methylbenzene
CID 104853711
1-but-3-ynoxy-2-fluoro-3-methylbenzene
CID 103988403
3-(2-fluoro-3-methylphenoxy)-2-methylpropan-1-amine
CID 107659711
2-amino-N-(3-but-2-ynoxy-2-fluorophenyl)-6-fluoro-5-methylpyridine-3-carboxamide
CID 150972391
2,3-bis(but-2-ynoxy)naphthalene
CID 155470576
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
2-fluoro-1-methyl-3-(2-methylprop-2-enoxy)benzene
CID 103988421
2-but-2-ynoxy-5-fluorobenzonitrile
CID 102342820
(2-fluoro-3-pent-2-ynoxyphenyl)methanamine
CID 68779466
1-(2-fluoro-3-methylphenoxy)-3-methylpentan-2-ol
CID 107660344
1,2-difluoro-3-[(2-fluoro-3-methylphenoxy)methyl]benzene
CID 107661926

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoxy-2-fluoro-3-methylbenzene?
The IUPAC name of 1-but-2-ynoxy-2-fluoro-3-methylbenzene (CID 103988295) is 1-but-2-ynoxy-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-but-2-ynoxy-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-but-2-ynoxy-2-fluoro-3-methylbenzene is CC#CCOc1cccc(C)c1F.
What is the InChIKey of 1-but-2-ynoxy-2-fluoro-3-methylbenzene?
The InChIKey is IJIKBTUOQQRZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-3-4-8-13-10-7-5-6-9(2)11(10)12/h5-7H,8H2,1-2H3.
What are the key properties of 1-but-2-ynoxy-2-fluoro-3-methylbenzene?
1-but-2-ynoxy-2-fluoro-3-methylbenzene has a molecular weight of 178.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoxy-2-fluoro-3-methylbenzene is sourced from PubChem (CID 103988295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).