2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol

C16H8F7N3O — CID 171351856

IUPAC2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol
SMILESOC(c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C16H8F7N3O/c17-10-9(15(27)16(21,22)23)11(18)13(20)14(12(10)19)26-6-8(24-25-26)7-4-2-1-3-5-7/h1-6,15,27H
InChIKeyCPEPASKRVSUALW-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.09
Rot. Bonds3

About 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol

2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol (PubChem CID 171351856) has the molecular formula C16H8F7N3O and a molecular weight of 391.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol
PubChem CID171351856
Molecular FormulaC16H8F7N3O
Molecular Weight391.25 g/mol
Exact Mass391.06
IUPAC Name2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol
SMILESOC(c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C16H8F7N3O/c17-10-9(15(27)16(21,22)23)11(18)13(20)14(12(10)19)26-6-8(24-25-26)7-4-2-1-3-5-7/h1-6,15,27H
InChIKeyCPEPASKRVSUALW-UHFFFAOYSA-N
XLogP4.09
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol (CID 171351856) is 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol is OC(c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol?
The InChIKey is CPEPASKRVSUALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F7N3O/c17-10-9(15(27)16(21,22)23)11(18)13(20)14(12(10)19)26-6-8(24-25-26)7-4-2-1-3-5-7/h1-6,15,27H.
What are the key properties of 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol?
2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol has a molecular weight of 391.25 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol is sourced from PubChem (CID 171351856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).