1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

C14H13ClF4O2 — CID 65202491

IUPAC1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESFc1cc(OCCOCC(F)(F)F)ccc1C#CCCCl
InChIInChI=1S/C14H13ClF4O2/c15-6-2-1-3-11-4-5-12(9-13(11)16)21-8-7-20-10-14(17,18)19/h4-5,9H,2,6-8,10H2
InChIKeyJNXKLIFJIKSIFX-UHFFFAOYSA-N
MW324.70 g/mol
LogP3.76
Rot. Bonds6

About 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 65202491) has the molecular formula C14H13ClF4O2 and a molecular weight of 324.70 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID65202491
Molecular FormulaC14H13ClF4O2
Molecular Weight324.70 g/mol
Exact Mass324.05
IUPAC Name1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESFc1cc(OCCOCC(F)(F)F)ccc1C#CCCCl
InChIInChI=1S/C14H13ClF4O2/c15-6-2-1-3-11-4-5-12(9-13(11)16)21-8-7-20-10-14(17,18)19/h4-5,9H,2,6-8,10H2
InChIKeyJNXKLIFJIKSIFX-UHFFFAOYSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 53.76
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-(3-methylbutoxy)ethoxy]benzene
CID 65203200
1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine
CID 65201769
3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 83134968
4-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]morpholine
CID 65203091
1-bromo-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202998
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495
3-[4-(2-butoxyethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65203245
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203197
1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170466942
1-[2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 107719630
3-[2-fluoro-4-(2-fluoroethoxy)phenyl]prop-2-yn-1-ol
CID 80695113

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 65202491) is 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is Fc1cc(OCCOCC(F)(F)F)ccc1C#CCCCl.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is JNXKLIFJIKSIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4O2/c15-6-2-1-3-11-4-5-12(9-13(11)16)21-8-7-20-10-14(17,18)19/h4-5,9H,2,6-8,10H2.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 324.70 g/mol, XLogP of 3.76, 6 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-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 65202491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).