sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide

C7H3ClF3Na — CID 154708341

IUPACsodium 1-chloro-3-(trifluoromethyl)benzene-6-ide
SMILESFC(F)(F)c1cc[c-]c(Cl)c1.[Na+]
InChIInChI=1S/C7H3ClF3.Na/c8-6-3-1-2-5(4-6)7(9,10)11;/h1-2,4H;/q-1;+1
InChIKeyLGJUGJAIJBLOMM-UHFFFAOYSA-N
MW202.54 g/mol
LogP0.16
Rot. Bonds

About sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide

sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide (PubChem CID 154708341) has the molecular formula C7H3ClF3Na and a molecular weight of 202.54 g/mol. Its IUPAC name is sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide.

Molecular Properties

Compound Namesodium 1-chloro-3-(trifluoromethyl)benzene-6-ide
PubChem CID154708341
Molecular FormulaC7H3ClF3Na
Molecular Weight202.54 g/mol
Exact Mass201.98
IUPAC Namesodium 1-chloro-3-(trifluoromethyl)benzene-6-ide
SMILESFC(F)(F)c1cc[c-]c(Cl)c1.[Na+]
InChIInChI=1S/C7H3ClF3.Na/c8-6-3-1-2-5(4-6)7(9,10)11;/h1-2,4H;/q-1;+1
InChIKeyLGJUGJAIJBLOMM-UHFFFAOYSA-N
XLogP0.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.54
LogP ≤ 50.16
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-chloro-3-(trifluoromethyl)benzene-6-ide?
The IUPAC name of sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide (CID 154708341) is sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide.
What is the SMILES notation for sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide?
The canonical SMILES for sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide is FC(F)(F)c1cc[c-]c(Cl)c1.[Na+].
What is the InChIKey of sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide?
The InChIKey is LGJUGJAIJBLOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3.Na/c8-6-3-1-2-5(4-6)7(9,10)11;/h1-2,4H;/q-1;+1.
What are the key properties of sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide?
sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide has a molecular weight of 202.54 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-chloro-3-(trifluoromethyl)benzene-6-ide is sourced from PubChem (CID 154708341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).