1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

C13H7F3N2O2 — CID 69083775

IUPAC1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESN#Cc1ccc(-n2cccc2C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)9-6-8(7-17)3-4-10(9)18-5-1-2-11(18)12(19)20/h1-6H,(H,19,20)
InChIKeyVJGOPQSWSPBWPN-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.07
Rot. Bonds2

About 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 69083775) has the molecular formula C13H7F3N2O2 and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID69083775
Molecular FormulaC13H7F3N2O2
Molecular Weight280.21 g/mol
Exact Mass280.05
IUPAC Name1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESN#Cc1ccc(-n2cccc2C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)9-6-8(7-17)3-4-10(9)18-5-1-2-11(18)12(19)20/h1-6H,(H,19,20)
InChIKeyVJGOPQSWSPBWPN-UHFFFAOYSA-N
XLogP3.07
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (CID 69083775) is 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is N#Cc1ccc(-n2cccc2C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is VJGOPQSWSPBWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2/c14-13(15,16)9-6-8(7-17)3-4-10(9)18-5-1-2-11(18)12(19)20/h1-6H,(H,19,20).
What are the key properties of 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 280.21 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69083775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).