4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

C18H21F3N2O2 — CID 76684778

IUPAC4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESCc1ccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C18H21F3N2O2/c1-13-2-4-14(5-3-13)15-12-17(25-22-15)8-10-23(11-9-17)16(24)6-7-18(19,20)21/h2-5H,6-12H2,1H3
InChIKeyTYPUSJJMHFZOEN-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.82
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (PubChem CID 76684778) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
PubChem CID76684778
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESCc1ccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C18H21F3N2O2/c1-13-2-4-14(5-3-13)15-12-17(25-22-15)8-10-23(11-9-17)16(24)6-7-18(19,20)21/h2-5H,6-12H2,1H3
InChIKeyTYPUSJJMHFZOEN-UHFFFAOYSA-N
XLogP3.82
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (CID 76684778) is 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is Cc1ccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The InChIKey is TYPUSJJMHFZOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-13-2-4-14(5-3-13)15-12-17(25-22-15)8-10-23(11-9-17)16(24)6-7-18(19,20)21/h2-5H,6-12H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one has a molecular weight of 354.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is sourced from PubChem (CID 76684778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).