1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid

C17H19F2NO2 — CID 68771658

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(CCc2ccc(F)cc2F)c1
InChIInChI=1S/C17H19F2NO2/c1-11(2)7-12-8-16(17(21)22)20(10-12)6-5-13-3-4-14(18)9-15(13)19/h3-4,8-11H,5-7H2,1-2H3,(H,21,22)
InChIKeyFLVGYENUACVSFM-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.91
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid

1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid (PubChem CID 68771658) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
PubChem CID68771658
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(CCc2ccc(F)cc2F)c1
InChIInChI=1S/C17H19F2NO2/c1-11(2)7-12-8-16(17(21)22)20(10-12)6-5-13-3-4-14(18)9-15(13)19/h3-4,8-11H,5-7H2,1-2H3,(H,21,22)
InChIKeyFLVGYENUACVSFM-UHFFFAOYSA-N
XLogP3.91
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid
CID 67486993
4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 68776014
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
4-(2,4-difluorophenyl)butan-2-one
CID 62197971
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122036055
2-fluoro-4-(2-methylpropyl)-1-propylbenzene
CID 58333438
1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid
CID 59576366
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784
1-(2,4-difluorophenyl)butan-2-ol
CID 23056492
1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid
CID 174606003

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid (CID 68771658) is 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid is CC(C)Cc1cc(C(=O)O)n(CCc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is FLVGYENUACVSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2/c1-11(2)7-12-8-16(17(21)22)20(10-12)6-5-13-3-4-14(18)9-15(13)19/h3-4,8-11H,5-7H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 68771658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).