sodium 1-methanidyl-4-(trifluoromethyl)benzene

C8H6F3Na — CID 71382851

IUPACsodium 1-methanidyl-4-(trifluoromethyl)benzene
SMILES[CH2-]c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C8H6F3.Na/c1-6-2-4-7(5-3-6)8(9,10)11;/h2-5H,1H2;/q-1;+1
InChIKeyQGMPWRGXJLLVEW-UHFFFAOYSA-N
MW182.12 g/mol
LogP-0.11
Rot. Bonds

About sodium 1-methanidyl-4-(trifluoromethyl)benzene

sodium 1-methanidyl-4-(trifluoromethyl)benzene (PubChem CID 71382851) has the molecular formula C8H6F3Na and a molecular weight of 182.12 g/mol. Its IUPAC name is sodium 1-methanidyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Namesodium 1-methanidyl-4-(trifluoromethyl)benzene
PubChem CID71382851
Molecular FormulaC8H6F3Na
Molecular Weight182.12 g/mol
Exact Mass182.03
IUPAC Namesodium 1-methanidyl-4-(trifluoromethyl)benzene
SMILES[CH2-]c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C8H6F3.Na/c1-6-2-4-7(5-3-6)8(9,10)11;/h2-5H,1H2;/q-1;+1
InChIKeyQGMPWRGXJLLVEW-UHFFFAOYSA-N
XLogP-0.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.12
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-methanidyl-4-(trifluoromethyl)benzene?
The IUPAC name of sodium 1-methanidyl-4-(trifluoromethyl)benzene (CID 71382851) is sodium 1-methanidyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for sodium 1-methanidyl-4-(trifluoromethyl)benzene?
The canonical SMILES for sodium 1-methanidyl-4-(trifluoromethyl)benzene is [CH2-]c1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 1-methanidyl-4-(trifluoromethyl)benzene?
The InChIKey is QGMPWRGXJLLVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3.Na/c1-6-2-4-7(5-3-6)8(9,10)11;/h2-5H,1H2;/q-1;+1.
What are the key properties of sodium 1-methanidyl-4-(trifluoromethyl)benzene?
sodium 1-methanidyl-4-(trifluoromethyl)benzene has a molecular weight of 182.12 g/mol, XLogP of -0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methanidyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 71382851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).