9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

C19H25F3N2O — CID 134794441

IUPAC9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCC(C)CCN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C19H25F3N2O/c1-14(2)7-10-24-9-4-8-18(13-24)12-17(23-25-18)15-5-3-6-16(11-15)19(20,21)22/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3
InChIKeyRRTJNSOCEFPBBD-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.71
Rot. Bonds4

About 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (PubChem CID 134794441) has the molecular formula C19H25F3N2O and a molecular weight of 354.42 g/mol. Its IUPAC name is 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
PubChem CID134794441
Molecular FormulaC19H25F3N2O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCC(C)CCN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C19H25F3N2O/c1-14(2)7-10-24-9-4-8-18(13-24)12-17(23-25-18)15-5-3-6-16(11-15)19(20,21)22/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3
InChIKeyRRTJNSOCEFPBBD-UHFFFAOYSA-N
XLogP4.71
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (CID 134794441) is 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is CC(C)CCN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1.
What is the InChIKey of 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is RRTJNSOCEFPBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O/c1-14(2)7-10-24-9-4-8-18(13-24)12-17(23-25-18)15-5-3-6-16(11-15)19(20,21)22/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3.
What are the key properties of 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene has a molecular weight of 354.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134794441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).