3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine

C30H29F6N3 — CID 122364903

IUPAC3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine
SMILESCCCCCCCC/N=C1\c2ccccc2/C(=N\c2ccc(C(F)(F)F)cc2)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F6N3/c1-2-3-4-5-6-9-20-37-27-25-10-7-8-11-26(25)28(38-23-16-12-21(13-17-23)29(31,32)33)39(27)24-18-14-22(15-19-24)30(34,35)36/h7-8,10-19H,2-6,9,20H2,1H3/b37-27+,38-28+
InChIKeyCAFFKZQDKKWPFS-RIGUPBQNSA-N
MW545.57 g/mol
LogP9.43
Rot. Bonds9

About 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine

3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine (PubChem CID 122364903) has the molecular formula C30H29F6N3 and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine.

Molecular Properties

Compound Name3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine
PubChem CID122364903
Molecular FormulaC30H29F6N3
Molecular Weight545.57 g/mol
Exact Mass545.23
IUPAC Name3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine
SMILESCCCCCCCC/N=C1\c2ccccc2/C(=N\c2ccc(C(F)(F)F)cc2)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F6N3/c1-2-3-4-5-6-9-20-37-27-25-10-7-8-11-26(25)28(38-23-16-12-21(13-17-23)29(31,32)33)39(27)24-18-14-22(15-19-24)30(34,35)36/h7-8,10-19H,2-6,9,20H2,1H3/b37-27+,38-28+
InChIKeyCAFFKZQDKKWPFS-RIGUPBQNSA-N
XLogP9.43
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
1-N,2-N-bis[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 10930458
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 90291865
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
2,2,2-trifluoro-N-octyl-1-phenylethanimine
CID 102263374
1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
CID 54524223
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate
CID 154134609
4-nonyliminonaphthalen-1-one
CID 18647868

Frequently Asked Questions

What is the IUPAC name of 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine?
The IUPAC name of 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine (CID 122364903) is 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine.
What is the SMILES notation for 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine?
The canonical SMILES for 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine is CCCCCCCC/N=C1\c2ccccc2/C(=N\c2ccc(C(F)(F)F)cc2)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine?
The InChIKey is CAFFKZQDKKWPFS-RIGUPBQNSA-N. The full InChI is InChI=1S/C30H29F6N3/c1-2-3-4-5-6-9-20-37-27-25-10-7-8-11-26(25)28(38-23-16-12-21(13-17-23)29(31,32)33)39(27)24-18-14-22(15-19-24)30(34,35)36/h7-8,10-19H,2-6,9,20H2,1H3/b37-27+,38-28+.
What are the key properties of 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine?
3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine has a molecular weight of 545.57 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-octyl-1-N,2-bis[4-(trifluoromethyl)phenyl]isoindole-1,3-diimine is sourced from PubChem (CID 122364903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).