3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine

C24H34F3N — CID 123464797

IUPAC3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
SMILESC=CC(C)=C(C=CC)C(=CC)C(C)NCCCCC1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C24H34F3N/c1-6-12-23(18(4)7-2)22(8-3)19(5)28-16-10-9-13-20-14-11-15-21(17-20)24(25,26)27/h6-8,11-12,14-15,19-20,28H,2,9-10,13,16-17H2,1,3-5H3
InChIKeyGTZCSSITEOGDQC-UHFFFAOYSA-N
MW393.54 g/mol
LogP7.22
Rot. Bonds10

About 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine

3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine (PubChem CID 123464797) has the molecular formula C24H34F3N and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine.

Molecular Properties

Compound Name3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
PubChem CID123464797
Molecular FormulaC24H34F3N
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC Name3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
SMILESC=CC(C)=C(C=CC)C(=CC)C(C)NCCCCC1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C24H34F3N/c1-6-12-23(18(4)7-2)22(8-3)19(5)28-16-10-9-13-20-14-11-15-21(17-20)24(25,26)27/h6-8,11-12,14-15,19-20,28H,2,9-10,13,16-17H2,1,3-5H3
InChIKeyGTZCSSITEOGDQC-UHFFFAOYSA-N
XLogP7.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine?
The IUPAC name of 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine (CID 123464797) is 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine.
What is the SMILES notation for 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine?
The canonical SMILES for 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine is C=CC(C)=C(C=CC)C(=CC)C(C)NCCCCC1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine?
The InChIKey is GTZCSSITEOGDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N/c1-6-12-23(18(4)7-2)22(8-3)19(5)28-16-10-9-13-20-14-11-15-21(17-20)24(25,26)27/h6-8,11-12,14-15,19-20,28H,2,9-10,13,16-17H2,1,3-5H3.
What are the key properties of 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine?
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine has a molecular weight of 393.54 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine is sourced from PubChem (CID 123464797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).