[(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium

C11H11ClF3N2O+ — CID 147668541

IUPAC[(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium
SMILESC/C(N)=C/C(=[NH2+])Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3N2O/c1-6(16)4-10(17)18-7-2-3-9(12)8(5-7)11(13,14)15/h2-5,17H,16H2,1H3/p+1/b6-4-,17-10?
InChIKeyGMTVVPJMIYLHEA-MWUFWLBXSA-O
MW279.67 g/mol
LogP1.76
Rot. Bonds2

About [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium

[(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium (PubChem CID 147668541) has the molecular formula C11H11ClF3N2O+ and a molecular weight of 279.67 g/mol. Its IUPAC name is [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium
PubChem CID147668541
Molecular FormulaC11H11ClF3N2O+
Molecular Weight279.67 g/mol
Exact Mass279.05
IUPAC Name[(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium
SMILESC/C(N)=C/C(=[NH2+])Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3N2O/c1-6(16)4-10(17)18-7-2-3-9(12)8(5-7)11(13,14)15/h2-5,17H,16H2,1H3/p+1/b6-4-,17-10?
InChIKeyGMTVVPJMIYLHEA-MWUFWLBXSA-O
XLogP1.76
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium?
The IUPAC name of [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium (CID 147668541) is [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium.
What is the SMILES notation for [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium?
The canonical SMILES for [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium is C/C(N)=C/C(=[NH2+])Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium?
The InChIKey is GMTVVPJMIYLHEA-MWUFWLBXSA-O. The full InChI is InChI=1S/C11H10ClF3N2O/c1-6(16)4-10(17)18-7-2-3-9(12)8(5-7)11(13,14)15/h2-5,17H,16H2,1H3/p+1/b6-4-,17-10?.
What are the key properties of [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium?
[(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium has a molecular weight of 279.67 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium is sourced from PubChem (CID 147668541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).