diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium

C8H9F3N3+ — CID 36688401

IUPACdiaminomethylidene-[3-(trifluoromethyl)phenyl]azanium
SMILESNC(N)=[NH+]c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3N3/c9-8(10,11)5-2-1-3-6(4-5)14-7(12)13/h1-4H,(H4,12,13,14)/p+1
InChIKeyUNZKIANEZWFDER-UHFFFAOYSA-O
MW204.18 g/mol
LogP-0.31
Rot. Bonds1

About diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium

diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium (PubChem CID 36688401) has the molecular formula C8H9F3N3+ and a molecular weight of 204.18 g/mol. Its IUPAC name is diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[3-(trifluoromethyl)phenyl]azanium
PubChem CID36688401
Molecular FormulaC8H9F3N3+
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Namediaminomethylidene-[3-(trifluoromethyl)phenyl]azanium
SMILESNC(N)=[NH+]c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3N3/c9-8(10,11)5-2-1-3-6(4-5)14-7(12)13/h1-4H,(H4,12,13,14)/p+1
InChIKeyUNZKIANEZWFDER-UHFFFAOYSA-O
XLogP-0.31
TPSA66.01 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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 diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium (CID 36688401) is diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium is NC(N)=[NH+]c1cccc(C(F)(F)F)c1.
What is the InChIKey of diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium?
The InChIKey is UNZKIANEZWFDER-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8F3N3/c9-8(10,11)5-2-1-3-6(4-5)14-7(12)13/h1-4H,(H4,12,13,14)/p+1.
What are the key properties of diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium?
diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium has a molecular weight of 204.18 g/mol, XLogP of -0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 36688401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).