(E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile

C16H10F6N2O2 — CID 10134098

IUPAC(E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile
SMILESCc1onc(/C=C/C#N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H10F6N2O2/c1-9-13(12(24-26-9)3-2-8-23)10-4-6-11(7-5-10)14(25,15(17,18)19)16(20,21)22/h2-7,25H,1H3/b3-2+
InChIKeyDUNFVIXDSVWNSQ-NSCUHMNNSA-N
MW376.26 g/mol
LogP4.50
Rot. Bonds3

About (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile

(E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile (PubChem CID 10134098) has the molecular formula C16H10F6N2O2 and a molecular weight of 376.26 g/mol. Its IUPAC name is (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile
PubChem CID10134098
Molecular FormulaC16H10F6N2O2
Molecular Weight376.26 g/mol
Exact Mass376.06
IUPAC Name(E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile
SMILESCc1onc(/C=C/C#N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H10F6N2O2/c1-9-13(12(24-26-9)3-2-8-23)10-4-6-11(7-5-10)14(25,15(17,18)19)16(20,21)22/h2-7,25H,1H3/b3-2+
InChIKeyDUNFVIXDSVWNSQ-NSCUHMNNSA-N
XLogP4.50
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile (CID 10134098) is (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile is Cc1onc(/C=C/C#N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile?
The InChIKey is DUNFVIXDSVWNSQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H10F6N2O2/c1-9-13(12(24-26-9)3-2-8-23)10-4-6-11(7-5-10)14(25,15(17,18)19)16(20,21)22/h2-7,25H,1H3/b3-2+.
What are the key properties of (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile?
(E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile has a molecular weight of 376.26 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 10134098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).