1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene

C17H17F3OS — CID 14816969

IUPAC1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3OS/c1-2-3-12-21-15-8-4-13(5-9-15)14-6-10-16(11-7-14)22-17(18,19)20/h4-11H,2-3,12H2,1H3
InChIKeyCTNNKZVJHNEMJO-UHFFFAOYSA-N
MW326.38 g/mol
LogP6.14
Rot. Bonds6

About 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene

1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene (PubChem CID 14816969) has the molecular formula C17H17F3OS and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene
PubChem CID14816969
Molecular FormulaC17H17F3OS
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3OS/c1-2-3-12-21-15-8-4-13(5-9-15)14-6-10-16(11-7-14)22-17(18,19)20/h4-11H,2-3,12H2,1H3
InChIKeyCTNNKZVJHNEMJO-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.38
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene?
The IUPAC name of 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene (CID 14816969) is 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene is CCCCOc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene?
The InChIKey is CTNNKZVJHNEMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3OS/c1-2-3-12-21-15-8-4-13(5-9-15)14-6-10-16(11-7-14)22-17(18,19)20/h4-11H,2-3,12H2,1H3.
What are the key properties of 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene?
1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene has a molecular weight of 326.38 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(trifluoromethylsulfanyl)phenyl]benzene is sourced from PubChem (CID 14816969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).