5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid

C10H6F3NO3 — CID 83668804

IUPAC5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H6F3NO3/c1-17-8-6(9(15)16)2-5(4-14)3-7(8)10(11,12)13/h2-3H,1H3,(H,15,16)
InChIKeyONYDFHWSNJEWMK-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.28
Rot. Bonds2

About 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid

5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid (PubChem CID 83668804) has the molecular formula C10H6F3NO3 and a molecular weight of 245.16 g/mol. Its IUPAC name is 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
PubChem CID83668804
Molecular FormulaC10H6F3NO3
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Name5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H6F3NO3/c1-17-8-6(9(15)16)2-5(4-14)3-7(8)10(11,12)13/h2-3H,1H3,(H,15,16)
InChIKeyONYDFHWSNJEWMK-UHFFFAOYSA-N
XLogP2.28
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid (CID 83668804) is 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid is COc1c(C(=O)O)cc(C#N)cc1C(F)(F)F.
What is the InChIKey of 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid?
The InChIKey is ONYDFHWSNJEWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3/c1-17-8-6(9(15)16)2-5(4-14)3-7(8)10(11,12)13/h2-3H,1H3,(H,15,16).
What are the key properties of 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid?
5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid has a molecular weight of 245.16 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 83668804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).