4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine

C24H22F3NO2S2 — CID 10140489

IUPAC4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCOCC3)sc1-2
InChIInChI=1S/C24H22F3NO2S2/c25-24(26,27)16-5-6-19-22(13-16)32-21-4-2-1-3-18(21)20-14-17(31-23(19)20)15-30-12-9-28-7-10-29-11-8-28/h1-6,13-14H,7-12,15H2
InChIKeyYCMRDMHVPNGDKV-UHFFFAOYSA-N
MW477.57 g/mol
LogP6.41
Rot. Bonds5

About 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine

4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine (PubChem CID 10140489) has the molecular formula C24H22F3NO2S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine
PubChem CID10140489
Molecular FormulaC24H22F3NO2S2
Molecular Weight477.57 g/mol
Exact Mass477.10
IUPAC Name4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCOCC3)sc1-2
InChIInChI=1S/C24H22F3NO2S2/c25-24(26,27)16-5-6-19-22(13-16)32-21-4-2-1-3-18(21)20-14-17(31-23(19)20)15-30-12-9-28-7-10-29-11-8-28/h1-6,13-14H,7-12,15H2
InChIKeyYCMRDMHVPNGDKV-UHFFFAOYSA-N
XLogP6.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine (CID 10140489) is 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine is FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCOCC3)sc1-2.
What is the InChIKey of 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine?
The InChIKey is YCMRDMHVPNGDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO2S2/c25-24(26,27)16-5-6-19-22(13-16)32-21-4-2-1-3-18(21)20-14-17(31-23(19)20)15-30-12-9-28-7-10-29-11-8-28/h1-6,13-14H,7-12,15H2.
What are the key properties of 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine?
4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine has a molecular weight of 477.57 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]morpholine is sourced from PubChem (CID 10140489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).