1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene

C15H16ClFO — CID 81326215

IUPAC1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
SMILESFc1cc(C#CCCCl)cc(OCC2CCC2)c1
InChIInChI=1S/C15H16ClFO/c16-7-2-1-4-13-8-14(17)10-15(9-13)18-11-12-5-3-6-12/h8-10,12H,2-3,5-7,11H2
InChIKeyRUXIIIBUVDUNJI-UHFFFAOYSA-N
MW266.74 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene

1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene (PubChem CID 81326215) has the molecular formula C15H16ClFO and a molecular weight of 266.74 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
PubChem CID81326215
Molecular FormulaC15H16ClFO
Molecular Weight266.74 g/mol
Exact Mass266.09
IUPAC Name1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
SMILESFc1cc(C#CCCCl)cc(OCC2CCC2)c1
InChIInChI=1S/C15H16ClFO/c16-7-2-1-4-13-8-14(17)10-15(9-13)18-11-12-5-3-6-12/h8-10,12H,2-3,5-7,11H2
InChIKeyRUXIIIBUVDUNJI-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326207
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene
CID 81315042
1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
CID 81325597
2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
CID 55197478
1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
CID 81315390
3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide
CID 81325753
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
1-(3-chloroprop-1-ynyl)-3-cyclohexyloxy-5-fluorobenzene
CID 81326053
4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 116523040
1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene
CID 81325984
3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine
CID 81325601

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene (CID 81326215) is 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene is Fc1cc(C#CCCCl)cc(OCC2CCC2)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene?
The InChIKey is RUXIIIBUVDUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFO/c16-7-2-1-4-13-8-14(17)10-15(9-13)18-11-12-5-3-6-12/h8-10,12H,2-3,5-7,11H2.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene?
1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene has a molecular weight of 266.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene is sourced from PubChem (CID 81326215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).