5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

C7H7F3N2O2 — CID 174568362

IUPAC5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESNCc1cc(C(F)(F)F)c(C(=O)O)[nH]1
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)4-1-3(2-11)12-5(4)6(13)14/h1,12H,2,11H2,(H,13,14)
InChIKeyKTDGRUXOTFJDHJ-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.19
Rot. Bonds2

About 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 174568362) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID174568362
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESNCc1cc(C(F)(F)F)c(C(=O)O)[nH]1
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)4-1-3(2-11)12-5(4)6(13)14/h1,12H,2,11H2,(H,13,14)
InChIKeyKTDGRUXOTFJDHJ-UHFFFAOYSA-N
XLogP1.19
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (CID 174568362) is 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is NCc1cc(C(F)(F)F)c(C(=O)O)[nH]1.
What is the InChIKey of 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is KTDGRUXOTFJDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)4-1-3(2-11)12-5(4)6(13)14/h1,12H,2,11H2,(H,13,14).
What are the key properties of 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 208.14 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 174568362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).