1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene

C15H18ClFO — CID 82922301

IUPAC1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
SMILESCCC(CC)COc1ccc(C#CCCl)c(F)c1
InChIInChI=1S/C15H18ClFO/c1-3-12(4-2)11-18-14-8-7-13(6-5-9-16)15(17)10-14/h7-8,10,12H,3-4,9,11H2,1-2H3
InChIKeyRDDDEOIBNANSMY-UHFFFAOYSA-N
MW268.76 g/mol
LogP4.23
Rot. Bonds5

About 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene

1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene (PubChem CID 82922301) has the molecular formula C15H18ClFO and a molecular weight of 268.76 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
PubChem CID82922301
Molecular FormulaC15H18ClFO
Molecular Weight268.76 g/mol
Exact Mass268.10
IUPAC Name1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
SMILESCCC(CC)COc1ccc(C#CCCl)c(F)c1
InChIInChI=1S/C15H18ClFO/c1-3-12(4-2)11-18-14-8-7-13(6-5-9-16)15(17)10-14/h7-8,10,12H,3-4,9,11H2,1-2H3
InChIKeyRDDDEOIBNANSMY-UHFFFAOYSA-N
XLogP4.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 54.23
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)-4-(difluoromethoxy)-2-fluorobenzene
CID 65202202
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
CID 114932796
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
CID 64995343
4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203248
4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012895
1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene
CID 65202199
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65369091
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene (CID 82922301) is 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene is CCC(CC)COc1ccc(C#CCCl)c(F)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene?
The InChIKey is RDDDEOIBNANSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO/c1-3-12(4-2)11-18-14-8-7-13(6-5-9-16)15(17)10-14/h7-8,10,12H,3-4,9,11H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene?
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene has a molecular weight of 268.76 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene is sourced from PubChem (CID 82922301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).