3-isocyano-5-(trifluoromethoxy)benzoic acid

C9H4F3NO3 — CID 21058105

IUPAC3-isocyano-5-(trifluoromethoxy)benzoic acid
SMILES[C-]#[N+]c1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C9H4F3NO3/c1-13-6-2-5(8(14)15)3-7(4-6)16-9(10,11)12/h2-4H,(H,14,15)
InChIKeyPHQCJAPAHDXGTB-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.83
Rot. Bonds2

About 3-isocyano-5-(trifluoromethoxy)benzoic acid

3-isocyano-5-(trifluoromethoxy)benzoic acid (PubChem CID 21058105) has the molecular formula C9H4F3NO3 and a molecular weight of 231.13 g/mol. Its IUPAC name is 3-isocyano-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-isocyano-5-(trifluoromethoxy)benzoic acid
PubChem CID21058105
Molecular FormulaC9H4F3NO3
Molecular Weight231.13 g/mol
Exact Mass231.01
IUPAC Name3-isocyano-5-(trifluoromethoxy)benzoic acid
SMILES[C-]#[N+]c1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C9H4F3NO3/c1-13-6-2-5(8(14)15)3-7(4-6)16-9(10,11)12/h2-4H,(H,14,15)
InChIKeyPHQCJAPAHDXGTB-UHFFFAOYSA-N
XLogP2.83
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-isocyano-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-isocyano-5-(trifluoromethoxy)benzoic acid (CID 21058105) is 3-isocyano-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-isocyano-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-isocyano-5-(trifluoromethoxy)benzoic acid is [C-]#[N+]c1cc(OC(F)(F)F)cc(C(=O)O)c1.
What is the InChIKey of 3-isocyano-5-(trifluoromethoxy)benzoic acid?
The InChIKey is PHQCJAPAHDXGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO3/c1-13-6-2-5(8(14)15)3-7(4-6)16-9(10,11)12/h2-4H,(H,14,15).
What are the key properties of 3-isocyano-5-(trifluoromethoxy)benzoic acid?
3-isocyano-5-(trifluoromethoxy)benzoic acid has a molecular weight of 231.13 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 21058105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).