(2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine

C9H12F3N — CID 143155923

IUPAC(2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine
SMILESC=C/C(=C\C(=C/C)NC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-4-7(9(10,11)12)6-8(5-2)13-3/h4-6,13H,1H2,2-3H3/b7-6+,8-5+
InChIKeyFBBZNVBLLQKYAN-ZCOYIIAOSA-N
MW191.20 g/mol
LogP2.78
Rot. Bonds3

About (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine

(2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine (PubChem CID 143155923) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine
PubChem CID143155923
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine
SMILESC=C/C(=C\C(=C/C)NC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-4-7(9(10,11)12)6-8(5-2)13-3/h4-6,13H,1H2,2-3H3/b7-6+,8-5+
InChIKeyFBBZNVBLLQKYAN-ZCOYIIAOSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine (CID 143155923) is (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine is C=C/C(=C\C(=C/C)NC)C(F)(F)F.
What is the InChIKey of (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine?
The InChIKey is FBBZNVBLLQKYAN-ZCOYIIAOSA-N. The full InChI is InChI=1S/C9H12F3N/c1-4-7(9(10,11)12)6-8(5-2)13-3/h4-6,13H,1H2,2-3H3/b7-6+,8-5+.
What are the key properties of (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine?
(2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine has a molecular weight of 191.20 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 143155923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).