4-[4-(3,4,5-trifluorophenyl)phenyl]oxane

C17H15F3O — CID 163420629

IUPAC4-[4-(3,4,5-trifluorophenyl)phenyl]oxane
SMILESFc1cc(-c2ccc(C3CCOCC3)cc2)cc(F)c1F
InChIInChI=1S/C17H15F3O/c18-15-9-14(10-16(19)17(15)20)12-3-1-11(2-4-12)13-5-7-21-8-6-13/h1-4,9-10,13H,5-8H2
InChIKeyAICUBULBATUFQH-UHFFFAOYSA-N
MW292.30 g/mol
LogP4.66
Rot. Bonds2

About 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane

4-[4-(3,4,5-trifluorophenyl)phenyl]oxane (PubChem CID 163420629) has the molecular formula C17H15F3O and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane.

Molecular Properties

Compound Name4-[4-(3,4,5-trifluorophenyl)phenyl]oxane
PubChem CID163420629
Molecular FormulaC17H15F3O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name4-[4-(3,4,5-trifluorophenyl)phenyl]oxane
SMILESFc1cc(-c2ccc(C3CCOCC3)cc2)cc(F)c1F
InChIInChI=1S/C17H15F3O/c18-15-9-14(10-16(19)17(15)20)12-3-1-11(2-4-12)13-5-7-21-8-6-13/h1-4,9-10,13H,5-8H2
InChIKeyAICUBULBATUFQH-UHFFFAOYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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FPMeOcHPa
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FP5OcHPa
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FP3OcHPa
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FP4OcHPa
CID 23391127
FP2OcHPa
CID 23391131
Pyran, 4-phenyltetrahydro-
CID 140726
4,4-Bis(4-fluorophenyl)butan-1-ol
CID 3016515
3-[4-(Trifluoromethyl)phenyl]oxolane
CID 89525015
Bis-(3-phenylpropyl)-ether
CID 345938
3-Phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 17974543
3-Phenyl-3-(4-fluorophenyl)-propan-1-ol
CID 69870781

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane?
The IUPAC name of 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane (CID 163420629) is 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane.
What is the SMILES notation for 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane?
The canonical SMILES for 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane is Fc1cc(-c2ccc(C3CCOCC3)cc2)cc(F)c1F.
What is the InChIKey of 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane?
The InChIKey is AICUBULBATUFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O/c18-15-9-14(10-16(19)17(15)20)12-3-1-11(2-4-12)13-5-7-21-8-6-13/h1-4,9-10,13H,5-8H2.
What are the key properties of 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane?
4-[4-(3,4,5-trifluorophenyl)phenyl]oxane has a molecular weight of 292.30 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4,5-trifluorophenyl)phenyl]oxane is sourced from PubChem (CID 163420629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).