2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane

C18H22F6O2 — CID 159831915

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane
SMILESCC(CCCOC1CCCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F6O2/c1-12(5-4-8-26-16-6-2-3-7-25-16)13-9-14(17(19,20)21)11-15(10-13)18(22,23)24/h9-12,16H,2-8H2,1H3
InChIKeyNNOJVLAKAPKWIY-UHFFFAOYSA-N
MW384.36 g/mol
LogP6.15
Rot. Bonds6

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane

2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane (PubChem CID 159831915) has the molecular formula C18H22F6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane
PubChem CID159831915
Molecular FormulaC18H22F6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane
SMILESCC(CCCOC1CCCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F6O2/c1-12(5-4-8-26-16-6-2-3-7-25-16)13-9-14(17(19,20)21)11-15(10-13)18(22,23)24/h9-12,16H,2-8H2,1H3
InChIKeyNNOJVLAKAPKWIY-UHFFFAOYSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 56.15
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 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane (CID 159831915) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane is CC(CCCOC1CCCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane?
The InChIKey is NNOJVLAKAPKWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O2/c1-12(5-4-8-26-16-6-2-3-7-25-16)13-9-14(17(19,20)21)11-15(10-13)18(22,23)24/h9-12,16H,2-8H2,1H3.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane?
2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane has a molecular weight of 384.36 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]pentoxy]oxane is sourced from PubChem (CID 159831915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).