2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid

C9H10F3NO2 — CID 7131705

IUPAC2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CC(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-5-3-7(8(14)15)6(2)13(5)4-9(10,11)12/h3H,4H2,1-2H3,(H,14,15)
InChIKeyZYOPSRRCTHKRMZ-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.37
Rot. Bonds2

About 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid (PubChem CID 7131705) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
PubChem CID7131705
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CC(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-5-3-7(8(14)15)6(2)13(5)4-9(10,11)12/h3H,4H2,1-2H3,(H,14,15)
InChIKeyZYOPSRRCTHKRMZ-UHFFFAOYSA-N
XLogP2.37
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736289
2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 11769371
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
CID 659752
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 736491
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
2-(2,5-Dimethylpyrrol-1-yl)benzoic acid
CID 292956
5-(1,1-Dimethylethyl)-2-methyl-1-[2-(methylthio)ethyl]-1H-pyrrole-3-carboxylic acid
CID 2735679
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
1-(cyclopropylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16788534

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid (CID 7131705) is 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1CC(F)(F)F.
What is the InChIKey of 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid?
The InChIKey is ZYOPSRRCTHKRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-5-3-7(8(14)15)6(2)13(5)4-9(10,11)12/h3H,4H2,1-2H3,(H,14,15).
What are the key properties of 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid has a molecular weight of 221.18 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 7131705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).