8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

C21H20F4N2O — CID 134792809

IUPAC8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESFc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C21H20F4N2O/c22-18-6-4-15(5-7-18)14-27-10-8-20(9-11-27)13-19(26-28-20)16-2-1-3-17(12-16)21(23,24)25/h1-7,12H,8-11,13-14H2
InChIKeyFQAVNYOFBNLQTF-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.00
Rot. Bonds3

About 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 134792809) has the molecular formula C21H20F4N2O and a molecular weight of 392.40 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID134792809
Molecular FormulaC21H20F4N2O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESFc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C21H20F4N2O/c22-18-6-4-15(5-7-18)14-27-10-8-20(9-11-27)13-19(26-28-20)16-2-1-3-17(12-16)21(23,24)25/h1-7,12H,8-11,13-14H2
InChIKeyFQAVNYOFBNLQTF-UHFFFAOYSA-N
XLogP5.00
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 134792809) is 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is Fc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is FQAVNYOFBNLQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O/c22-18-6-4-15(5-7-18)14-27-10-8-20(9-11-27)13-19(26-28-20)16-2-1-3-17(12-16)21(23,24)25/h1-7,12H,8-11,13-14H2.
What are the key properties of 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 392.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134792809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).