1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid

C13H9F4NO2 — CID 84756268

IUPAC1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C13H9F4NO2/c14-9-3-1-2-8(6-9)7-18-5-4-10(12(19)20)11(18)13(15,16)17/h1-6H,7H2,(H,19,20)
InChIKeyLFOQAYZBYRGCEM-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.39
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid

1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 84756268) has the molecular formula C13H9F4NO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID84756268
Molecular FormulaC13H9F4NO2
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Name1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C13H9F4NO2/c14-9-3-1-2-8(6-9)7-18-5-4-10(12(19)20)11(18)13(15,16)17/h1-6H,7H2,(H,19,20)
InChIKeyLFOQAYZBYRGCEM-UHFFFAOYSA-N
XLogP3.39
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 114603713
3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid
CID 22051025
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-[(4-fluorophenyl)methyl]indole-7-carboxylic acid
CID 58125316
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 163326429
5-fluoro-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine;propanoic acid
CID 66907523
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 84756268) is 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(Cc2cccc(F)c2)c1C(F)(F)F.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is LFOQAYZBYRGCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2/c14-9-3-1-2-8(6-9)7-18-5-4-10(12(19)20)11(18)13(15,16)17/h1-6H,7H2,(H,19,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 287.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 84756268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).