2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene

C15H16ClF3O — CID 115517643

IUPAC2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
SMILESCc1ccc(OCCCC(F)(F)F)c(C#CCCCl)c1
InChIInChI=1S/C15H16ClF3O/c1-12-6-7-14(13(11-12)5-2-3-9-16)20-10-4-8-15(17,18)19/h6-7,11H,3-4,8-10H2,1H3
InChIKeyBWYUGMWJSOSJIQ-UHFFFAOYSA-N
MW304.74 g/mol
LogP4.70
Rot. Bonds5

About 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene

2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene (PubChem CID 115517643) has the molecular formula C15H16ClF3O and a molecular weight of 304.74 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
PubChem CID115517643
Molecular FormulaC15H16ClF3O
Molecular Weight304.74 g/mol
Exact Mass304.08
IUPAC Name2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
SMILESCc1ccc(OCCCC(F)(F)F)c(C#CCCCl)c1
InChIInChI=1S/C15H16ClF3O/c1-12-6-7-14(13(11-12)5-2-3-9-16)20-10-4-8-15(17,18)19/h6-7,11H,3-4,8-10H2,1H3
InChIKeyBWYUGMWJSOSJIQ-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 54.70
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

2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole
CID 61492800
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
4-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene (CID 115517643) is 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene is Cc1ccc(OCCCC(F)(F)F)c(C#CCCCl)c1.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is BWYUGMWJSOSJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3O/c1-12-6-7-14(13(11-12)5-2-3-9-16)20-10-4-8-15(17,18)19/h6-7,11H,3-4,8-10H2,1H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene?
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 304.74 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 115517643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).