1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

C14H12F3NO2 — CID 117223527

IUPAC1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H12F3NO2/c1-2-18-7-11(12(8-18)13(19)20)9-4-3-5-10(6-9)14(15,16)17/h3-8H,2H2,1H3,(H,19,20)
InChIKeyYUPSOPAPXHSRED-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.89
Rot. Bonds3

About 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 117223527) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID117223527
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H12F3NO2/c1-2-18-7-11(12(8-18)13(19)20)9-4-3-5-10(6-9)14(15,16)17/h3-8H,2H2,1H3,(H,19,20)
InChIKeyYUPSOPAPXHSRED-UHFFFAOYSA-N
XLogP3.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
ethanamine;1-ethyl-4-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 158956664
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 117222908
1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 61264904
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
CID 166784470
4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylic acid
CID 19020453
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982
2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid
CID 21320781
1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 59625707
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (CID 117223527) is 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is CCn1cc(C(=O)O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is YUPSOPAPXHSRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-2-18-7-11(12(8-18)13(19)20)9-4-3-5-10(6-9)14(15,16)17/h3-8H,2H2,1H3,(H,19,20).
What are the key properties of 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 117223527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).