1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one

C17H18ClF3N2O2 — CID 76684905

IUPAC1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1ccccc1Cl)=NO2
InChIInChI=1S/C17H18ClF3N2O2/c18-13-4-2-1-3-12(13)14-11-16(25-22-14)7-9-23(10-8-16)15(24)5-6-17(19,20)21/h1-4H,5-11H2
InChIKeyGNWFCTMMIVZBKU-UHFFFAOYSA-N
MW374.79 g/mol
LogP4.17
Rot. Bonds3

About 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one

1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 76684905) has the molecular formula C17H18ClF3N2O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one
PubChem CID76684905
Molecular FormulaC17H18ClF3N2O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC Name1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1ccccc1Cl)=NO2
InChIInChI=1S/C17H18ClF3N2O2/c18-13-4-2-1-3-12(13)14-11-16(25-22-14)7-9-23(10-8-16)15(24)5-6-17(19,20)21/h1-4H,5-11H2
InChIKeyGNWFCTMMIVZBKU-UHFFFAOYSA-N
XLogP4.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one (CID 76684905) is 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1ccccc1Cl)=NO2.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is GNWFCTMMIVZBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O2/c18-13-4-2-1-3-12(13)14-11-16(25-22-14)7-9-23(10-8-16)15(24)5-6-17(19,20)21/h1-4H,5-11H2.
What are the key properties of 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one?
1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 374.79 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 76684905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).