1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene

C16H20ClFO — CID 83161823

IUPAC1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
SMILESCC(C)CCCOc1cc(F)ccc1C#CCCCl
InChIInChI=1S/C16H20ClFO/c1-13(2)6-5-11-19-16-12-15(18)9-8-14(16)7-3-4-10-17/h8-9,12-13H,4-6,10-11H2,1-2H3
InChIKeyVAWGSEGOHZTIFA-UHFFFAOYSA-N
MW282.79 g/mol
LogP4.62
Rot. Bonds6

About 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene

1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene (PubChem CID 83161823) has the molecular formula C16H20ClFO and a molecular weight of 282.79 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
PubChem CID83161823
Molecular FormulaC16H20ClFO
Molecular Weight282.79 g/mol
Exact Mass282.12
IUPAC Name1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
SMILESCC(C)CCCOc1cc(F)ccc1C#CCCCl
InChIInChI=1S/C16H20ClFO/c1-13(2)6-5-11-19-16-12-15(18)9-8-14(16)7-3-4-10-17/h8-9,12-13H,4-6,10-11H2,1-2H3
InChIKeyVAWGSEGOHZTIFA-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(4-methylpentoxy)aniline
CID 62377671
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 65203200
4-fluoro-2-methyl-1-(4-methylpentoxy)benzene
CID 83168738
4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole
CID 107051722
2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749
2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
CID 55197478
2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene
CID 106728247
4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane
CID 62385727
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
3-[4-fluoro-2-(2-propoxyethoxy)phenyl]prop-2-yn-1-amine
CID 106455515

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene (CID 83161823) is 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene is CC(C)CCCOc1cc(F)ccc1C#CCCCl.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene?
The InChIKey is VAWGSEGOHZTIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO/c1-13(2)6-5-11-19-16-12-15(18)9-8-14(16)7-3-4-10-17/h8-9,12-13H,4-6,10-11H2,1-2H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene?
1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene has a molecular weight of 282.79 g/mol, XLogP of 4.62, 6 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)-4-fluoro-2-(4-methylpentoxy)benzene is sourced from PubChem (CID 83161823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).