2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile

C17H16F4N2O2 — CID 160606942

IUPAC2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile
SMILESN#CCOc1cc(F)c2c(c1)N(CC(F)(F)F)C(=O)C21CCCCC1
InChIInChI=1S/C17H16F4N2O2/c18-12-8-11(25-7-6-22)9-13-14(12)16(4-2-1-3-5-16)15(24)23(13)10-17(19,20)21/h8-9H,1-5,7,10H2
InChIKeyREZMSMPREZLEEU-UHFFFAOYSA-N
MW356.32 g/mol
LogP3.84
Rot. Bonds3

About 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile

2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile (PubChem CID 160606942) has the molecular formula C17H16F4N2O2 and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile
PubChem CID160606942
Molecular FormulaC17H16F4N2O2
Molecular Weight356.32 g/mol
Exact Mass356.11
IUPAC Name2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile
SMILESN#CCOc1cc(F)c2c(c1)N(CC(F)(F)F)C(=O)C21CCCCC1
InChIInChI=1S/C17H16F4N2O2/c18-12-8-11(25-7-6-22)9-13-14(12)16(4-2-1-3-5-16)15(24)23(13)10-17(19,20)21/h8-9H,1-5,7,10H2
InChIKeyREZMSMPREZLEEU-UHFFFAOYSA-N
XLogP3.84
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile?
The IUPAC name of 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile (CID 160606942) is 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile.
What is the SMILES notation for 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile?
The canonical SMILES for 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile is N#CCOc1cc(F)c2c(c1)N(CC(F)(F)F)C(=O)C21CCCCC1.
What is the InChIKey of 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile?
The InChIKey is REZMSMPREZLEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O2/c18-12-8-11(25-7-6-22)9-13-14(12)16(4-2-1-3-5-16)15(24)23(13)10-17(19,20)21/h8-9H,1-5,7,10H2.
What are the key properties of 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile?
2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile has a molecular weight of 356.32 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4'-fluoro-2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclohexane-1,3'-indole]-6'-yl]oxyacetonitrile is sourced from PubChem (CID 160606942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).