N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide

C13H19F3N2 — CID 146359505

IUPACN-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide
SMILESC=CC/C=C(\C=C(C)\N=C\N(C)CC)C(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-5-7-8-12(13(14,15)16)9-11(3)17-10-18(4)6-2/h5,8-10H,1,6-7H2,2-4H3/b11-9+,12-8+,17-10+
InChIKeyMYKIVBNOKWDNJD-PSGJDCHZSA-N
MW260.30 g/mol
LogP3.93
Rot. Bonds6

About N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide

N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide (PubChem CID 146359505) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide
PubChem CID146359505
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide
SMILESC=CC/C=C(\C=C(C)\N=C\N(C)CC)C(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-5-7-8-12(13(14,15)16)9-11(3)17-10-18(4)6-2/h5,8-10H,1,6-7H2,2-4H3/b11-9+,12-8+,17-10+
InChIKeyMYKIVBNOKWDNJD-PSGJDCHZSA-N
XLogP3.93
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide?
The IUPAC name of N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide (CID 146359505) is N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide.
What is the SMILES notation for N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide?
The canonical SMILES for N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide is C=CC/C=C(\C=C(C)\N=C\N(C)CC)C(F)(F)F.
What is the InChIKey of N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide?
The InChIKey is MYKIVBNOKWDNJD-PSGJDCHZSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-5-7-8-12(13(14,15)16)9-11(3)17-10-18(4)6-2/h5,8-10H,1,6-7H2,2-4H3/b11-9+,12-8+,17-10+.
What are the key properties of N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide?
N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide has a molecular weight of 260.30 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-N'-[(2E,4E)-4-(trifluoromethyl)octa-2,4,7-trien-2-yl]methanimidamide is sourced from PubChem (CID 146359505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).