ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine

C14H19F3N2O — CID 168921026

IUPACethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine
SMILESC/N=C/C(=C(\N)OC)c1cccc(C(F)(F)F)c1.CC
InChIInChI=1S/C12H13F3N2O.C2H6/c1-17-7-10(11(16)18-2)8-4-3-5-9(6-8)12(13,14)15;1-2/h3-7H,16H2,1-2H3;1-2H3/b11-10-,17-7+;
InChIKeyXLRJFDWEMQEFLP-AYFCEGMWSA-N
MW288.31 g/mol
LogP3.71
Rot. Bonds3

About ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine

ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine (PubChem CID 168921026) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Nameethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine
PubChem CID168921026
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Nameethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine
SMILESC/N=C/C(=C(\N)OC)c1cccc(C(F)(F)F)c1.CC
InChIInChI=1S/C12H13F3N2O.C2H6/c1-17-7-10(11(16)18-2)8-4-3-5-9(6-8)12(13,14)15;1-2/h3-7H,16H2,1-2H3;1-2H3/b11-10-,17-7+;
InChIKeyXLRJFDWEMQEFLP-AYFCEGMWSA-N
XLogP3.71
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine?
The IUPAC name of ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine (CID 168921026) is ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine.
What is the SMILES notation for ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine?
The canonical SMILES for ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine is C/N=C/C(=C(\N)OC)c1cccc(C(F)(F)F)c1.CC.
What is the InChIKey of ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine?
The InChIKey is XLRJFDWEMQEFLP-AYFCEGMWSA-N. The full InChI is InChI=1S/C12H13F3N2O.C2H6/c1-17-7-10(11(16)18-2)8-4-3-5-9(6-8)12(13,14)15;1-2/h3-7H,16H2,1-2H3;1-2H3/b11-10-,17-7+;.
What are the key properties of ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine?
ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine has a molecular weight of 288.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-methoxy-3-methylimino-2-[3-(trifluoromethyl)phenyl]prop-1-en-1-amine is sourced from PubChem (CID 168921026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).