1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol

C20H23F3O2 — CID 21288515

IUPAC1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol
SMILESCCCCCC(O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H23F3O2/c1-2-3-4-11-19(24)16-8-6-10-18(13-16)25-14-15-7-5-9-17(12-15)20(21,22)23/h5-10,12-13,19,24H,2-4,11,14H2,1H3
InChIKeyKOFXOCZOOZGDDT-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.90
Rot. Bonds8

About 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol

1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol (PubChem CID 21288515) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol.

Molecular Properties

Compound Name1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol
PubChem CID21288515
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol
SMILESCCCCCC(O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H23F3O2/c1-2-3-4-11-19(24)16-8-6-10-18(13-16)25-14-15-7-5-9-17(12-15)20(21,22)23/h5-10,12-13,19,24H,2-4,11,14H2,1H3
InChIKeyKOFXOCZOOZGDDT-UHFFFAOYSA-N
XLogP5.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.90
H-Bond Donors ≤ 51
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-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol?
The IUPAC name of 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol (CID 21288515) is 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol.
What is the SMILES notation for 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol?
The canonical SMILES for 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol is CCCCCC(O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol?
The InChIKey is KOFXOCZOOZGDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-2-3-4-11-19(24)16-8-6-10-18(13-16)25-14-15-7-5-9-17(12-15)20(21,22)23/h5-10,12-13,19,24H,2-4,11,14H2,1H3.
What are the key properties of 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol?
1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol has a molecular weight of 352.40 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol is sourced from PubChem (CID 21288515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).