(2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine

C17H20F3NO — CID 130242629

IUPAC(2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(\N)Cc1cccc(CC)c1OC)C(F)(F)F
InChIInChI=1S/C17H20F3NO/c1-4-12-7-6-8-13(16(12)22-3)11-15(21)10-9-14(5-2)17(18,19)20/h5-10H,2,4,11,21H2,1,3H3/b14-9+,15-10+
InChIKeyWMQRHXYAOMNRLM-AOEKMSOUSA-N
MW311.35 g/mol
LogP4.32
Rot. Bonds6

About (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine

(2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine (PubChem CID 130242629) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine
PubChem CID130242629
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(\N)Cc1cccc(CC)c1OC)C(F)(F)F
InChIInChI=1S/C17H20F3NO/c1-4-12-7-6-8-13(16(12)22-3)11-15(21)10-9-14(5-2)17(18,19)20/h5-10H,2,4,11,21H2,1,3H3/b14-9+,15-10+
InChIKeyWMQRHXYAOMNRLM-AOEKMSOUSA-N
XLogP4.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine (CID 130242629) is (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine is C=C/C(=C\C=C(\N)Cc1cccc(CC)c1OC)C(F)(F)F.
What is the InChIKey of (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine?
The InChIKey is WMQRHXYAOMNRLM-AOEKMSOUSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-4-12-7-6-8-13(16(12)22-3)11-15(21)10-9-14(5-2)17(18,19)20/h5-10H,2,4,11,21H2,1,3H3/b14-9+,15-10+.
What are the key properties of (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine?
(2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine has a molecular weight of 311.35 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(3-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 130242629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).