3-[4-(trifluoromethyl)phenyl]oxane

C12H13F3O — CID 91539473

IUPAC3-[4-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1ccc(C2CCCOC2)cc1
InChIInChI=1S/C12H13F3O/c13-12(14,15)11-5-3-9(4-6-11)10-2-1-7-16-8-10/h3-6,10H,1-2,7-8H2
InChIKeyHBRRIYGKKYRFDX-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.60
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]oxane

3-[4-(trifluoromethyl)phenyl]oxane (PubChem CID 91539473) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]oxane.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]oxane
PubChem CID91539473
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name3-[4-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1ccc(C2CCCOC2)cc1
InChIInChI=1S/C12H13F3O/c13-12(14,15)11-5-3-9(4-6-11)10-2-1-7-16-8-10/h3-6,10H,1-2,7-8H2
InChIKeyHBRRIYGKKYRFDX-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzyl tetrahydropyran
CID 12284886
3-Phenyloxetane
CID 11789254
2-(4-(Trifluoromethyl)phenyl)ethan-1-ol
CID 11275510
2-(4-(Trifluoromethyl)phenyl)propan-1-ol
CID 65814919
4-(4-(Trifluoromethyl)phenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 20628066
2-(Difluoromethoxy)ethylbenzene
CID 68508698
2-{[4-(Heptafluoropropyl)phenyl]methyl}oxirane
CID 71345448
Pyran, 4-phenyltetrahydro-
CID 140726
3-(Trifluoromethoxy)propylbenzene
CID 23242775
3-[4-(Trifluoromethyl)phenyl]oxolane
CID 89525015
3,3,3-Trifluoro-2-phenylpropan-1-ol
CID 14205782
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran
CID 102347264

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]oxane?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]oxane (CID 91539473) is 3-[4-(trifluoromethyl)phenyl]oxane.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]oxane?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]oxane is FC(F)(F)c1ccc(C2CCCOC2)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]oxane?
The InChIKey is HBRRIYGKKYRFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c13-12(14,15)11-5-3-9(4-6-11)10-2-1-7-16-8-10/h3-6,10H,1-2,7-8H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]oxane?
3-[4-(trifluoromethyl)phenyl]oxane has a molecular weight of 230.23 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]oxane is sourced from PubChem (CID 91539473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).