4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide

C19H14F6N2O2 — CID 10273363

IUPAC4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
SMILESCCN(C(=O)c1ccc(C#N)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H14F6N2O2/c1-2-27(16(28)13-5-3-12(11-26)4-6-13)15-9-7-14(8-10-15)17(29,18(20,21)22)19(23,24)25/h3-10,29H,2H2,1H3
InChIKeyZPVWDVAAUFFDHR-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.54
Rot. Bonds4

About 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide

4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide (PubChem CID 10273363) has the molecular formula C19H14F6N2O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
PubChem CID10273363
Molecular FormulaC19H14F6N2O2
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC Name4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
SMILESCCN(C(=O)c1ccc(C#N)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H14F6N2O2/c1-2-27(16(28)13-5-3-12(11-26)4-6-13)15-9-7-14(8-10-15)17(29,18(20,21)22)19(23,24)25/h3-10,29H,2H2,1H3
InChIKeyZPVWDVAAUFFDHR-UHFFFAOYSA-N
XLogP4.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide?
The IUPAC name of 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide (CID 10273363) is 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide?
The canonical SMILES for 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide is CCN(C(=O)c1ccc(C#N)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide?
The InChIKey is ZPVWDVAAUFFDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O2/c1-2-27(16(28)13-5-3-12(11-26)4-6-13)15-9-7-14(8-10-15)17(29,18(20,21)22)19(23,24)25/h3-10,29H,2H2,1H3.
What are the key properties of 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide?
4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide has a molecular weight of 416.32 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide is sourced from PubChem (CID 10273363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).