1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene

C17H22ClFO2 — CID 65203200

IUPAC1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCC(C)CCOCCOc1ccc(C#CCCCl)c(F)c1
InChIInChI=1S/C17H22ClFO2/c1-14(2)8-10-20-11-12-21-16-7-6-15(17(19)13-16)5-3-4-9-18/h6-7,13-14H,4,8-12H2,1-2H3
InChIKeyLHOPYUCFTHARFC-UHFFFAOYSA-N
MW312.81 g/mol
LogP4.25
Rot. Bonds8

About 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene

1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene (PubChem CID 65203200) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
PubChem CID65203200
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Name1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCC(C)CCOCCOc1ccc(C#CCCCl)c(F)c1
InChIInChI=1S/C17H22ClFO2/c1-14(2)8-10-20-11-12-21-16-7-6-15(17(19)13-16)5-3-4-9-18/h6-7,13-14H,4,8-12H2,1-2H3
InChIKeyLHOPYUCFTHARFC-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.81
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202491
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine
CID 65201769
1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
CID 83161823
trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 65203069
3-[4-(2-butoxyethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65203245
4-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]morpholine
CID 65203091
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203197
methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
CID 170468243

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene (CID 65203200) is 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene is CC(C)CCOCCOc1ccc(C#CCCCl)c(F)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene?
The InChIKey is LHOPYUCFTHARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-14(2)8-10-20-11-12-21-16-7-6-15(17(19)13-16)5-3-4-9-18/h6-7,13-14H,4,8-12H2,1-2H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene?
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene has a molecular weight of 312.81 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene is sourced from PubChem (CID 65203200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).