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

C9H12F3N — CID 138527428

IUPAC(2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine
SMILESC=C(C)/C=C(\C=C(/C)N)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-6(2)4-8(5-7(3)13)9(10,11)12/h4-5H,1,13H2,2-3H3/b7-5+,8-4+
InChIKeyVIRZJTIWWREIDP-JBVHCYJISA-N
MW191.20 g/mol
LogP2.91
Rot. Bonds2

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

(2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine (PubChem CID 138527428) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is (2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine
PubChem CID138527428
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine
SMILESC=C(C)/C=C(\C=C(/C)N)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-6(2)4-8(5-7(3)13)9(10,11)12/h4-5H,1,13H2,2-3H3/b7-5+,8-4+
InChIKeyVIRZJTIWWREIDP-JBVHCYJISA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.91
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)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine (CID 138527428) is (2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine is C=C(C)/C=C(\C=C(/C)N)C(F)(F)F.
What is the InChIKey of (2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine?
The InChIKey is VIRZJTIWWREIDP-JBVHCYJISA-N. The full InChI is InChI=1S/C9H12F3N/c1-6(2)4-8(5-7(3)13)9(10,11)12/h4-5H,1,13H2,2-3H3/b7-5+,8-4+.
What are the key properties of (2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine?
(2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine has a molecular weight of 191.20 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 138527428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).