2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile

C16H18F3NO — CID 116536365

IUPAC2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile
SMILESCC(O)(CCCC(F)(F)F)C1(C#N)Cc2ccccc2C1
InChIInChI=1S/C16H18F3NO/c1-14(21,7-4-8-16(17,18)19)15(11-20)9-12-5-2-3-6-13(12)10-15/h2-3,5-6,21H,4,7-10H2,1H3
InChIKeyFTQFFFYHDFMTKB-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.78
Rot. Bonds4

About 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile

2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile (PubChem CID 116536365) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile.

Molecular Properties

Compound Name2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile
PubChem CID116536365
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile
SMILESCC(O)(CCCC(F)(F)F)C1(C#N)Cc2ccccc2C1
InChIInChI=1S/C16H18F3NO/c1-14(21,7-4-8-16(17,18)19)15(11-20)9-12-5-2-3-6-13(12)10-15/h2-3,5-6,21H,4,7-10H2,1H3
InChIKeyFTQFFFYHDFMTKB-UHFFFAOYSA-N
XLogP3.78
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile?
The IUPAC name of 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile (CID 116536365) is 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile.
What is the SMILES notation for 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile?
The canonical SMILES for 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile is CC(O)(CCCC(F)(F)F)C1(C#N)Cc2ccccc2C1.
What is the InChIKey of 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile?
The InChIKey is FTQFFFYHDFMTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c1-14(21,7-4-8-16(17,18)19)15(11-20)9-12-5-2-3-6-13(12)10-15/h2-3,5-6,21H,4,7-10H2,1H3.
What are the key properties of 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile?
2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile has a molecular weight of 297.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile is sourced from PubChem (CID 116536365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).