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

C14H16ClFO — CID 65202440

IUPAC4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
SMILESCCC(C)Oc1ccc(C#CCCCl)c(F)c1
InChIInChI=1S/C14H16ClFO/c1-3-11(2)17-13-8-7-12(14(16)10-13)6-4-5-9-15/h7-8,10-11H,3,5,9H2,1-2H3
InChIKeyNAXYJNPRZIHWII-UHFFFAOYSA-N
MW254.73 g/mol
LogP3.98
Rot. Bonds4

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

4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene (PubChem CID 65202440) has the molecular formula C14H16ClFO and a molecular weight of 254.73 g/mol. Its IUPAC name is 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
PubChem CID65202440
Molecular FormulaC14H16ClFO
Molecular Weight254.73 g/mol
Exact Mass254.09
IUPAC Name4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
SMILESCCC(C)Oc1ccc(C#CCCCl)c(F)c1
InChIInChI=1S/C14H16ClFO/c1-3-11(2)17-13-8-7-12(14(16)10-13)6-4-5-9-15/h7-8,10-11H,3,5,9H2,1-2H3
InChIKeyNAXYJNPRZIHWII-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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Related Compounds

1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene
CID 81325984
1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
CID 65202202
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 65203200
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
CID 83134235
methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
CID 170468243
1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine
CID 65201769
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202491
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
4-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]morpholine
CID 65203091
1-(4-butan-2-yloxy-2-fluorophenyl)-N-ethylethanamine
CID 107717175

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene?
The IUPAC name of 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene (CID 65202440) is 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene.
What is the SMILES notation for 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene?
The canonical SMILES for 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene is CCC(C)Oc1ccc(C#CCCCl)c(F)c1.
What is the InChIKey of 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene?
The InChIKey is NAXYJNPRZIHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO/c1-3-11(2)17-13-8-7-12(14(16)10-13)6-4-5-9-15/h7-8,10-11H,3,5,9H2,1-2H3.
What are the key properties of 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene?
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-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 4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene is sourced from PubChem (CID 65202440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).