(E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol

C12H13F3N2O — CID 177057317

IUPAC(E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol
SMILESC/N=C(C)/C(O)=C(\N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O/c1-7(17-2)11(18)10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6,18H,16H2,1-2H3/b11-10+,17-7+
InChIKeyMFSYJILHDRIDLN-HZBDSDIDSA-N
MW258.24 g/mol
LogP2.98
Rot. Bonds2

About (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol

(E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol (PubChem CID 177057317) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol.

Molecular Properties

Compound Name(E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol
PubChem CID177057317
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol
SMILESC/N=C(C)/C(O)=C(\N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O/c1-7(17-2)11(18)10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6,18H,16H2,1-2H3/b11-10+,17-7+
InChIKeyMFSYJILHDRIDLN-HZBDSDIDSA-N
XLogP2.98
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.98
H-Bond Donors ≤ 52
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 (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol?
The IUPAC name of (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol (CID 177057317) is (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol.
What is the SMILES notation for (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol?
The canonical SMILES for (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol is C/N=C(C)/C(O)=C(\N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol?
The InChIKey is MFSYJILHDRIDLN-HZBDSDIDSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-7(17-2)11(18)10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6,18H,16H2,1-2H3/b11-10+,17-7+.
What are the key properties of (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol?
(E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol has a molecular weight of 258.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-3-methylimino-1-[4-(trifluoromethyl)phenyl]but-1-en-2-ol is sourced from PubChem (CID 177057317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).