3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide

C21H12F6N2O2 — CID 10455786

IUPAC3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)c1
InChIInChI=1S/C21H12F6N2O2/c22-20(23,24)19(31,21(25,26)27)16-9-8-13-5-1-2-7-15(13)17(16)29-18(30)14-6-3-4-12(10-14)11-28/h1-10,31H,(H,29,30)
InChIKeyVBVOEWMIAMXPPB-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.28
Rot. Bonds3

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

3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide (PubChem CID 10455786) has the molecular formula C21H12F6N2O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide
PubChem CID10455786
Molecular FormulaC21H12F6N2O2
Molecular Weight438.33 g/mol
Exact Mass438.08
IUPAC Name3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)c1
InChIInChI=1S/C21H12F6N2O2/c22-20(23,24)19(31,21(25,26)27)16-9-8-13-5-1-2-7-15(13)17(16)29-18(30)14-6-3-4-12(10-14)11-28/h1-10,31H,(H,29,30)
InChIKeyVBVOEWMIAMXPPB-UHFFFAOYSA-N
XLogP5.28
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The IUPAC name of 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide (CID 10455786) is 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The canonical SMILES for 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide is N#Cc1cccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)c1.
What is the InChIKey of 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The InChIKey is VBVOEWMIAMXPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2O2/c22-20(23,24)19(31,21(25,26)27)16-9-8-13-5-1-2-7-15(13)17(16)29-18(30)14-6-3-4-12(10-14)11-28/h1-10,31H,(H,29,30).
What are the key properties of 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide has a molecular weight of 438.33 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide is sourced from PubChem (CID 10455786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).