1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene

C17H17F3O — CID 91038022

IUPAC1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CCCCOc2ccccc2)cc1
InChIInChI=1S/C17H17F3O/c18-17(19,20)15-11-9-14(10-12-15)6-4-5-13-21-16-7-2-1-3-8-16/h1-3,7-12H,4-6,13H2
InChIKeyUWLLEUNIGKSIDG-UHFFFAOYSA-N
MW294.32 g/mol
LogP5.11
Rot. Bonds6

About 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene

1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene (PubChem CID 91038022) has the molecular formula C17H17F3O and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
PubChem CID91038022
Molecular FormulaC17H17F3O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CCCCOc2ccccc2)cc1
InChIInChI=1S/C17H17F3O/c18-17(19,20)15-11-9-14(10-12-15)6-4-5-13-21-16-7-2-1-3-8-16/h1-3,7-12H,4-6,13H2
InChIKeyUWLLEUNIGKSIDG-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-(bromomethyl)-4-(5-phenoxypentyl)benzene
CID 14576783
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
4-(5-phenoxypentyl)pyridine
CID 117060417
1-(1,1-difluoro-5-phenylpentyl)-4-(trifluoromethyl)benzene
CID 132538452
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene (CID 91038022) is 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(CCCCOc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene?
The InChIKey is UWLLEUNIGKSIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O/c18-17(19,20)15-11-9-14(10-12-15)6-4-5-13-21-16-7-2-1-3-8-16/h1-3,7-12H,4-6,13H2.
What are the key properties of 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene?
1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene has a molecular weight of 294.32 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 91038022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).