N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine

C23H27F3N2 — CID 134466268

IUPACN-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine
SMILESC=C(C(/C=N/C)=C(/C)C(F)(F)F)N(CCc1ccccc1C)C1=CC=CCC1
InChIInChI=1S/C23H27F3N2/c1-17-10-8-9-11-20(17)14-15-28(21-12-6-5-7-13-21)19(3)22(16-27-4)18(2)23(24,25)26/h5-6,8-12,16H,3,7,13-15H2,1-2,4H3/b22-18-,27-16+
InChIKeyKUHMUDIVHRRWOU-XIGZAQRBSA-N
MW388.48 g/mol
LogP6.17
Rot. Bonds7

About N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine

N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 134466268) has the molecular formula C23H27F3N2 and a molecular weight of 388.48 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine
PubChem CID134466268
Molecular FormulaC23H27F3N2
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC NameN-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine
SMILESC=C(C(/C=N/C)=C(/C)C(F)(F)F)N(CCc1ccccc1C)C1=CC=CCC1
InChIInChI=1S/C23H27F3N2/c1-17-10-8-9-11-20(17)14-15-28(21-12-6-5-7-13-21)19(3)22(16-27-4)18(2)23(24,25)26/h5-6,8-12,16H,3,7,13-15H2,1-2,4H3/b22-18-,27-16+
InChIKeyKUHMUDIVHRRWOU-XIGZAQRBSA-N
XLogP6.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine (CID 134466268) is N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine is C=C(C(/C=N/C)=C(/C)C(F)(F)F)N(CCc1ccccc1C)C1=CC=CCC1.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is KUHMUDIVHRRWOU-XIGZAQRBSA-N. The full InChI is InChI=1S/C23H27F3N2/c1-17-10-8-9-11-20(17)14-15-28(21-12-6-5-7-13-21)19(3)22(16-27-4)18(2)23(24,25)26/h5-6,8-12,16H,3,7,13-15H2,1-2,4H3/b22-18-,27-16+.
What are the key properties of N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine?
N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 388.48 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 134466268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).