1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid

C14H13F2NO2 — CID 67486993

IUPAC1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid
SMILESCCc1cc(C(=O)O)n(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2NO2/c1-2-9-5-13(14(18)19)17(7-9)8-10-3-4-11(15)6-12(10)16/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyKKQBUPDNBZOTGO-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.08
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid (PubChem CID 67486993) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid
PubChem CID67486993
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid
SMILESCCc1cc(C(=O)O)n(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2NO2/c1-2-9-5-13(14(18)19)17(7-9)8-10-3-4-11(15)6-12(10)16/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyKKQBUPDNBZOTGO-UHFFFAOYSA-N
XLogP3.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 68776014
1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 68771658
1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole
CID 91455991
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
CID 130469351
1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292950
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid
CID 59576366
1-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124425
6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 141220818
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid (CID 67486993) is 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid is CCc1cc(C(=O)O)n(Cc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid?
The InChIKey is KKQBUPDNBZOTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2/c1-2-9-5-13(14(18)19)17(7-9)8-10-3-4-11(15)6-12(10)16/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67486993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).