3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine

C22H22F6N4O2 — CID 145052185

IUPAC3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine
SMILESCC1(COCCCOCc2ccc(C3(C(F)(F)F)N=N3)cc2)C=CC(C2(C(F)(F)F)N=N2)=CC1
InChIInChI=1S/C22H22F6N4O2/c1-18(9-7-17(8-10-18)20(31-32-20)22(26,27)28)14-34-12-2-11-33-13-15-3-5-16(6-4-15)19(29-30-19)21(23,24)25/h3-9H,2,10-14H2,1H3
InChIKeyXICDOSBGAFREGH-UHFFFAOYSA-N
MW488.43 g/mol
LogP6.41
Rot. Bonds10

About 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine

3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 145052185) has the molecular formula C22H22F6N4O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine
PubChem CID145052185
Molecular FormulaC22H22F6N4O2
Molecular Weight488.43 g/mol
Exact Mass488.16
IUPAC Name3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine
SMILESCC1(COCCCOCc2ccc(C3(C(F)(F)F)N=N3)cc2)C=CC(C2(C(F)(F)F)N=N2)=CC1
InChIInChI=1S/C22H22F6N4O2/c1-18(9-7-17(8-10-18)20(31-32-20)22(26,27)28)14-34-12-2-11-33-13-15-3-5-16(6-4-15)19(29-30-19)21(23,24)25/h3-9H,2,10-14H2,1H3
InChIKeyXICDOSBGAFREGH-UHFFFAOYSA-N
XLogP6.41
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine (CID 145052185) is 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine is CC1(COCCCOCc2ccc(C3(C(F)(F)F)N=N3)cc2)C=CC(C2(C(F)(F)F)N=N2)=CC1.
What is the InChIKey of 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is XICDOSBGAFREGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O2/c1-18(9-7-17(8-10-18)20(31-32-20)22(26,27)28)14-34-12-2-11-33-13-15-3-5-16(6-4-15)19(29-30-19)21(23,24)25/h3-9H,2,10-14H2,1H3.
What are the key properties of 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine?
3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 488.43 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 145052185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).