4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine

C22H27F3N2O — CID 23453685

IUPAC4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine
SMILESCC1(c2ccc(C(F)(F)F)cc2)C2CCC(C2)C12CCC(N1CCOCC1)=N2
InChIInChI=1S/C22H27F3N2O/c1-20(15-2-4-16(5-3-15)22(23,24)25)17-6-7-18(14-17)21(20)9-8-19(26-21)27-10-12-28-13-11-27/h2-5,17-18H,6-14H2,1H3
InChIKeyCMQWWGKFRNNUJU-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.66
Rot. Bonds1

About 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine

4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine (PubChem CID 23453685) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine.

Molecular Properties

Compound Name4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine
PubChem CID23453685
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine
SMILESCC1(c2ccc(C(F)(F)F)cc2)C2CCC(C2)C12CCC(N1CCOCC1)=N2
InChIInChI=1S/C22H27F3N2O/c1-20(15-2-4-16(5-3-15)22(23,24)25)17-6-7-18(14-17)21(20)9-8-19(26-21)27-10-12-28-13-11-27/h2-5,17-18H,6-14H2,1H3
InChIKeyCMQWWGKFRNNUJU-UHFFFAOYSA-N
XLogP4.66
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The IUPAC name of 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine (CID 23453685) is 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine.
What is the SMILES notation for 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The canonical SMILES for 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine is CC1(c2ccc(C(F)(F)F)cc2)C2CCC(C2)C12CCC(N1CCOCC1)=N2.
What is the InChIKey of 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The InChIKey is CMQWWGKFRNNUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-20(15-2-4-16(5-3-15)22(23,24)25)17-6-7-18(14-17)21(20)9-8-19(26-21)27-10-12-28-13-11-27/h2-5,17-18H,6-14H2,1H3.
What are the key properties of 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine has a molecular weight of 392.47 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine is sourced from PubChem (CID 23453685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).