[(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride

C19H11ClF12N2 — CID 51064096

IUPAC[(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride
SMILESFC(F)(F)c1cc(N/C=C/C=[NH+]/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C19H10F12N2.ClH/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31;/h1-9,32H;1H/b2-1+,33-3+;
InChIKeyPDBVNWKRHZNLII-GTZPYKGXSA-N
MW530.74 g/mol
LogP3.17
Rot. Bonds4

About [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride

[(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride (PubChem CID 51064096) has the molecular formula C19H11ClF12N2 and a molecular weight of 530.74 g/mol. Its IUPAC name is [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride.

Molecular Properties

Compound Name[(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride
PubChem CID51064096
Molecular FormulaC19H11ClF12N2
Molecular Weight530.74 g/mol
Exact Mass530.04
IUPAC Name[(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride
SMILESFC(F)(F)c1cc(N/C=C/C=[NH+]/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C19H10F12N2.ClH/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31;/h1-9,32H;1H/b2-1+,33-3+;
InChIKeyPDBVNWKRHZNLII-GTZPYKGXSA-N
XLogP3.17
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.74
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride?
The IUPAC name of [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride (CID 51064096) is [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride.
What is the SMILES notation for [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride?
The canonical SMILES for [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride is FC(F)(F)c1cc(N/C=C/C=[NH+]/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride?
The InChIKey is PDBVNWKRHZNLII-GTZPYKGXSA-N. The full InChI is InChI=1S/C19H10F12N2.ClH/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31;/h1-9,32H;1H/b2-1+,33-3+;.
What are the key properties of [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride?
[(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride has a molecular weight of 530.74 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enylidene]-[3,5-bis(trifluoromethyl)phenyl]azanium chloride is sourced from PubChem (CID 51064096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).