2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile

C16H14F5NO3 — CID 70440235

IUPAC2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(CO)C(=O)C(C#N)=Cc1ccc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H14F5NO3/c1-15(2,8-23)13(24)10(7-22)5-9-3-4-11(25-14(17)18)6-12(9)16(19,20)21/h3-6,14,23H,8H2,1-2H3
InChIKeyRBVPHJVZSIWQGG-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.80
Rot. Bonds6

About 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile

2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 70440235) has the molecular formula C16H14F5NO3 and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile
PubChem CID70440235
Molecular FormulaC16H14F5NO3
Molecular Weight363.28 g/mol
Exact Mass363.09
IUPAC Name2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(CO)C(=O)C(C#N)=Cc1ccc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H14F5NO3/c1-15(2,8-23)13(24)10(7-22)5-9-3-4-11(25-14(17)18)6-12(9)16(19,20)21/h3-6,14,23H,8H2,1-2H3
InChIKeyRBVPHJVZSIWQGG-UHFFFAOYSA-N
XLogP3.80
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile (CID 70440235) is 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile is CC(C)(CO)C(=O)C(C#N)=Cc1ccc(OC(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is RBVPHJVZSIWQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5NO3/c1-15(2,8-23)13(24)10(7-22)5-9-3-4-11(25-14(17)18)6-12(9)16(19,20)21/h3-6,14,23H,8H2,1-2H3.
What are the key properties of 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile?
2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 363.28 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 70440235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).