sodium 3,5-bis(trifluoromethyl)benzoate

C9H3F6NaO2 — CID 23682278

IUPACsodium 3,5-bis(trifluoromethyl)benzoate
SMILESO=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C9H4F6O2.Na/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h1-3H,(H,16,17);/q;+1/p-1
InChIKeyMBFVIUZTQNHGAQ-UHFFFAOYSA-M
MW280.10 g/mol
LogP-0.91
Rot. Bonds1

About sodium 3,5-bis(trifluoromethyl)benzoate

sodium 3,5-bis(trifluoromethyl)benzoate (PubChem CID 23682278) has the molecular formula C9H3F6NaO2 and a molecular weight of 280.10 g/mol. Its IUPAC name is sodium 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namesodium 3,5-bis(trifluoromethyl)benzoate
PubChem CID23682278
Molecular FormulaC9H3F6NaO2
Molecular Weight280.10 g/mol
Exact Mass279.99
IUPAC Namesodium 3,5-bis(trifluoromethyl)benzoate
SMILESO=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C9H4F6O2.Na/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h1-3H,(H,16,17);/q;+1/p-1
InChIKeyMBFVIUZTQNHGAQ-UHFFFAOYSA-M
XLogP-0.91
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 22138000
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
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CID 148775969
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
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CID 134113339

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of sodium 3,5-bis(trifluoromethyl)benzoate (CID 23682278) is sodium 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for sodium 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for sodium 3,5-bis(trifluoromethyl)benzoate is O=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is MBFVIUZTQNHGAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H4F6O2.Na/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h1-3H,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 3,5-bis(trifluoromethyl)benzoate?
sodium 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 280.10 g/mol, XLogP of -0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 23682278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).