6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate

C23H26F3NO2 — CID 101128336

IUPAC6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/C=N/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3NO2/c1-2-22(28)29-16-6-4-3-5-7-18-8-10-19(11-9-18)17-27-21-14-12-20(13-15-21)23(24,25)26/h8-15,17H,2-7,16H2,1H3/b27-17+
InChIKeyLARSYWRMJVRZDC-WPWMEQJKSA-N
MW405.46 g/mol
LogP6.51
Rot. Bonds10

About 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate

6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate (PubChem CID 101128336) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate.

Molecular Properties

Compound Name6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate
PubChem CID101128336
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/C=N/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3NO2/c1-2-22(28)29-16-6-4-3-5-7-18-8-10-19(11-9-18)17-27-21-14-12-20(13-15-21)23(24,25)26/h8-15,17H,2-7,16H2,1H3/b27-17+
InChIKeyLARSYWRMJVRZDC-WPWMEQJKSA-N
XLogP6.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[3-[4-(Trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate
CID 11847398
ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate
CID 44603969
ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate
CID 44603970
Ethyl 2,2-difluoro-3-phenyl-3-phenyliminopropanoate
CID 177849746
Methyl 3-[4-[[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]methylideneamino]phenyl]propanoate
CID 88458814
Ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
CID 91455639
6-[4-[[4-(Trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate
CID 101128312
[4-[(4-Butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate
CID 20607638
2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
CID 20667893
7-[4-[(4-Butylphenyl)iminomethyl]phenyl]heptyl acetate
CID 21049739
pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate
CID 58651861
7-[4-[(4-Butylphenyl)iminomethyl]phenyl]heptan-1-ol
CID 58687428

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate?
The IUPAC name of 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate (CID 101128336) is 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate.
What is the SMILES notation for 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate?
The canonical SMILES for 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate is CCC(=O)OCCCCCCc1ccc(/C=N/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate?
The InChIKey is LARSYWRMJVRZDC-WPWMEQJKSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-2-22(28)29-16-6-4-3-5-7-18-8-10-19(11-9-18)17-27-21-14-12-20(13-15-21)23(24,25)26/h8-15,17H,2-7,16H2,1H3/b27-17+.
What are the key properties of 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate?
6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate has a molecular weight of 405.46 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate is sourced from PubChem (CID 101128336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).