N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine

C23H38F3NO — CID 170052659

IUPACN-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine
SMILESC=CN(C(=C(/C)C(C)CC)/C(=C\COCCC(C)C)C(F)(F)F)C1CC(C)C1
InChIInChI=1S/C23H38F3NO/c1-8-18(6)19(7)22(27(9-2)20-14-17(5)15-20)21(23(24,25)26)11-13-28-12-10-16(3)4/h9,11,16-18,20H,2,8,10,12-15H2,1,3-7H3/b21-11+,22-19-
InChIKeyACLRENWEJMBSSG-ZORVMIJESA-N
MW401.56 g/mol
LogP7.10
Rot. Bonds11

About N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine

N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine (PubChem CID 170052659) has the molecular formula C23H38F3NO and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine
PubChem CID170052659
Molecular FormulaC23H38F3NO
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC NameN-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine
SMILESC=CN(C(=C(/C)C(C)CC)/C(=C\COCCC(C)C)C(F)(F)F)C1CC(C)C1
InChIInChI=1S/C23H38F3NO/c1-8-18(6)19(7)22(27(9-2)20-14-17(5)15-20)21(23(24,25)26)11-13-28-12-10-16(3)4/h9,11,16-18,20H,2,8,10,12-15H2,1,3-7H3/b21-11+,22-19-
InChIKeyACLRENWEJMBSSG-ZORVMIJESA-N
XLogP7.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine?
The IUPAC name of N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine (CID 170052659) is N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine.
What is the SMILES notation for N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine?
The canonical SMILES for N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine is C=CN(C(=C(/C)C(C)CC)/C(=C\COCCC(C)C)C(F)(F)F)C1CC(C)C1.
What is the InChIKey of N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine?
The InChIKey is ACLRENWEJMBSSG-ZORVMIJESA-N. The full InChI is InChI=1S/C23H38F3NO/c1-8-18(6)19(7)22(27(9-2)20-14-17(5)15-20)21(23(24,25)26)11-13-28-12-10-16(3)4/h9,11,16-18,20H,2,8,10,12-15H2,1,3-7H3/b21-11+,22-19-.
What are the key properties of N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine?
N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine has a molecular weight of 401.56 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-5,6-dimethyl-1-(3-methylbutoxy)-3-(trifluoromethyl)octa-2,4-dien-4-yl]-N-ethenyl-3-methylcyclobutan-1-amine is sourced from PubChem (CID 170052659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).