2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile

C16H10F5NO2 — CID 19967857

IUPAC2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile
SMILESN#CC(O)(Cc1ccccc1)OC(F)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C16H10F5NO2/c17-11-6-10(12(18)14(20)13(11)19)15(21)24-16(23,8-22)7-9-4-2-1-3-5-9/h1-6,15,23H,7H2
InChIKeyOAAXBWHRCGTZAH-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.68
Rot. Bonds5

About 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile

2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile (PubChem CID 19967857) has the molecular formula C16H10F5NO2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile
PubChem CID19967857
Molecular FormulaC16H10F5NO2
Molecular Weight343.25 g/mol
Exact Mass343.06
IUPAC Name2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile
SMILESN#CC(O)(Cc1ccccc1)OC(F)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C16H10F5NO2/c17-11-6-10(12(18)14(20)13(11)19)15(21)24-16(23,8-22)7-9-4-2-1-3-5-9/h1-6,15,23H,7H2
InChIKeyOAAXBWHRCGTZAH-UHFFFAOYSA-N
XLogP3.68
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile?
The IUPAC name of 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile (CID 19967857) is 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile.
What is the SMILES notation for 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile?
The canonical SMILES for 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile is N#CC(O)(Cc1ccccc1)OC(F)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile?
The InChIKey is OAAXBWHRCGTZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO2/c17-11-6-10(12(18)14(20)13(11)19)15(21)24-16(23,8-22)7-9-4-2-1-3-5-9/h1-6,15,23H,7H2.
What are the key properties of 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile?
2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile has a molecular weight of 343.25 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-2-hydroxy-3-phenylpropanenitrile is sourced from PubChem (CID 19967857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).