2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine

C28H40F3NO — CID 123348548

IUPAC2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine
SMILESCCC1C=C(c2ccc(C(F)(F)F)cc2)C(C(C)C)=CC/C1=N\CCCCC(C)CCOC
InChIInChI=1S/C28H40F3NO/c1-6-22-19-26(23-10-12-24(13-11-23)28(29,30)31)25(20(2)3)14-15-27(22)32-17-8-7-9-21(4)16-18-33-5/h10-14,19-22H,6-9,15-18H2,1-5H3/b32-27+
InChIKeyUGWIUERYXVKRCE-QVAGMWBUSA-N
MW463.63 g/mol
LogP8.39
Rot. Bonds11

About 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine

2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine (PubChem CID 123348548) has the molecular formula C28H40F3NO and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine.

Molecular Properties

Compound Name2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine
PubChem CID123348548
Molecular FormulaC28H40F3NO
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Name2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine
SMILESCCC1C=C(c2ccc(C(F)(F)F)cc2)C(C(C)C)=CC/C1=N\CCCCC(C)CCOC
InChIInChI=1S/C28H40F3NO/c1-6-22-19-26(23-10-12-24(13-11-23)28(29,30)31)25(20(2)3)14-15-27(22)32-17-8-7-9-21(4)16-18-33-5/h10-14,19-22H,6-9,15-18H2,1-5H3/b32-27+
InChIKeyUGWIUERYXVKRCE-QVAGMWBUSA-N
XLogP8.39
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 58.39
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

5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-imine
CID 77519307
2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 18800879
(2R,5S)-2,5-dihydro-3,6-dimethoxy-2-(2'-fluoro-4'-(trifluoromethyl)benzyl)-5-isopropylpyrazine
CID 20628238
2-[[2-Fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 21911212
3-[[5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine
CID 58610297
2-[(E)-[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium
CID 60107371
(2R,5S)-2-Isopropyl-3,6-dimethoxy-5-(4,4,4-trifluoro-3-phenyl-butyl)-2,5-dihydro-pyrazine
CID 67177689
2-[[6-Methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium
CID 72649809
3,6-Dimethoxy-2-propan-2-yl-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,5-dihydropyrazine
CID 91256943
N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine
CID 141217429
1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine
CID 142104070
Ethane;2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 142401527

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine?
The IUPAC name of 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine (CID 123348548) is 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine.
What is the SMILES notation for 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine?
The canonical SMILES for 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine is CCC1C=C(c2ccc(C(F)(F)F)cc2)C(C(C)C)=CC/C1=N\CCCCC(C)CCOC.
What is the InChIKey of 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine?
The InChIKey is UGWIUERYXVKRCE-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H40F3NO/c1-6-22-19-26(23-10-12-24(13-11-23)28(29,30)31)25(20(2)3)14-15-27(22)32-17-8-7-9-21(4)16-18-33-5/h10-14,19-22H,6-9,15-18H2,1-5H3/b32-27+.
What are the key properties of 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine?
2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine has a molecular weight of 463.63 g/mol, XLogP of 8.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine is sourced from PubChem (CID 123348548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).