1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid

C14H14FNO2 — CID 84616609

IUPAC1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1cc(C)n(Cc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C14H14FNO2/c1-9-7-10(2)16(13(9)14(17)18)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyKWINGWCLGOFORA-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.99
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid

1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 84616609) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
PubChem CID84616609
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1cc(C)n(Cc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C14H14FNO2/c1-9-7-10(2)16(13(9)14(17)18)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyKWINGWCLGOFORA-UHFFFAOYSA-N
XLogP2.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 82296233
ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
CID 24754832
2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 122521315
3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxylic acid
CID 82225317
7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
CID 83969461
3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid
CID 84616638
3-(4-fluorophenyl)-5-methyl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxylic acid
CID 122607224
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid
CID 84616653
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
1-[(3-fluorophenyl)methyl]-3,5-dimethyl-N-pyrrolidin-1-ylpyrrole-2-carboxamide
CID 42810388

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid (CID 84616609) is 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid is Cc1cc(C)n(Cc2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid?
The InChIKey is KWINGWCLGOFORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-9-7-10(2)16(13(9)14(17)18)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid?
1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 84616609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).