1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene

C14H16ClFO — CID 81325984

IUPAC1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene
SMILESCCC(C)Oc1cc(F)cc(C#CCCCl)c1
InChIInChI=1S/C14H16ClFO/c1-3-11(2)17-14-9-12(6-4-5-7-15)8-13(16)10-14/h8-11H,3,5,7H2,1-2H3
InChIKeyWBAVISFLRJYXCF-UHFFFAOYSA-N
MW254.73 g/mol
LogP3.98
Rot. Bonds4

About 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene

1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene (PubChem CID 81325984) has the molecular formula C14H16ClFO and a molecular weight of 254.73 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene.

Molecular Properties

Compound Name1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene
PubChem CID81325984
Molecular FormulaC14H16ClFO
Molecular Weight254.73 g/mol
Exact Mass254.09
IUPAC Name1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene
SMILESCCC(C)Oc1cc(F)cc(C#CCCCl)c1
InChIInChI=1S/C14H16ClFO/c1-3-11(2)17-14-9-12(6-4-5-7-15)8-13(16)10-14/h8-11H,3,5,7H2,1-2H3
InChIKeyWBAVISFLRJYXCF-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.73
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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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene?
The IUPAC name of 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene (CID 81325984) is 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene.
What is the SMILES notation for 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene?
The canonical SMILES for 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene is CCC(C)Oc1cc(F)cc(C#CCCCl)c1.
What is the InChIKey of 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene?
The InChIKey is WBAVISFLRJYXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO/c1-3-11(2)17-14-9-12(6-4-5-7-15)8-13(16)10-14/h8-11H,3,5,7H2,1-2H3.
What are the key properties of 1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene?
1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene has a molecular weight of 254.73 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-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene is sourced from PubChem (CID 81325984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).