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

C16H8F7N3O2 — CID 171349373

IUPAC2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol
SMILESOC(O)(c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C16H8F7N3O2/c17-10-9(15(27,28)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/h1-6,27-28H
InChIKeyFYOKCUXJUBEKHY-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.19
Rot. Bonds3

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

2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol (PubChem CID 171349373) has the molecular formula C16H8F7N3O2 and a molecular weight of 407.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol
PubChem CID171349373
Molecular FormulaC16H8F7N3O2
Molecular Weight407.25 g/mol
Exact Mass407.05
IUPAC Name2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol
SMILESOC(O)(c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C16H8F7N3O2/c17-10-9(15(27,28)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/h1-6,27-28H
InChIKeyFYOKCUXJUBEKHY-UHFFFAOYSA-N
XLogP3.19
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol (CID 171349373) is 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol is OC(O)(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]ethane-1,1-diol?
The InChIKey is FYOKCUXJUBEKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F7N3O2/c17-10-9(15(27,28)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/h1-6,27-28H.
What are the key properties of 2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol?
2,2,2-trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol has a molecular weight of 407.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]ethane-1,1-diol is sourced from PubChem (CID 171349373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).