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

C9H12F3NS — CID 142275285

IUPAC(2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)NC)SC(F)(F)F
InChIInChI=1S/C9H12F3NS/c1-4-8(14-9(10,11)12)6-5-7(2)13-3/h4-6,13H,1H2,2-3H3/b7-5+,8-6+
InChIKeyCOUDHKFPMXUZPQ-KQQUZDAGSA-N
MW223.26 g/mol
LogP3.43
Rot. Bonds4

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

(2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine (PubChem CID 142275285) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is (2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine
PubChem CID142275285
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name(2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)NC)SC(F)(F)F
InChIInChI=1S/C9H12F3NS/c1-4-8(14-9(10,11)12)6-5-7(2)13-3/h4-6,13H,1H2,2-3H3/b7-5+,8-6+
InChIKeyCOUDHKFPMXUZPQ-KQQUZDAGSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 53.43
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)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine (CID 142275285) is (2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine is C=C/C(=C\C=C(/C)NC)SC(F)(F)F.
What is the InChIKey of (2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine?
The InChIKey is COUDHKFPMXUZPQ-KQQUZDAGSA-N. The full InChI is InChI=1S/C9H12F3NS/c1-4-8(14-9(10,11)12)6-5-7(2)13-3/h4-6,13H,1H2,2-3H3/b7-5+,8-6+.
What are the key properties of (2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine?
(2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine has a molecular weight of 223.26 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-methyl-5-(trifluoromethylsulfanyl)hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 142275285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).