5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid

C14H14F2N2O2 — CID 66415345

IUPAC5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
SMILESCCn1ccc(CNc2cc(C(=O)O)c(F)cc2F)c1
InChIInChI=1S/C14H14F2N2O2/c1-2-18-4-3-9(8-18)7-17-13-5-10(14(19)20)11(15)6-12(13)16/h3-6,8,17H,2,7H2,1H3,(H,19,20)
InChIKeyZUZPMYWIOAAPOB-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.10
Rot. Bonds5

About 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid

5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid (PubChem CID 66415345) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
PubChem CID66415345
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
SMILESCCn1ccc(CNc2cc(C(=O)O)c(F)cc2F)c1
InChIInChI=1S/C14H14F2N2O2/c1-2-18-4-3-9(8-18)7-17-13-5-10(14(19)20)11(15)6-12(13)16/h3-6,8,17H,2,7H2,1H3,(H,19,20)
InChIKeyZUZPMYWIOAAPOB-UHFFFAOYSA-N
XLogP3.10
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 66397354
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-5-methylaniline
CID 66397973
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 62346258
5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid
CID 66132571
5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 43737114
2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 81410924
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid (CID 66415345) is 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid is CCn1ccc(CNc2cc(C(=O)O)c(F)cc2F)c1.
What is the InChIKey of 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid?
The InChIKey is ZUZPMYWIOAAPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-2-18-4-3-9(8-18)7-17-13-5-10(14(19)20)11(15)6-12(13)16/h3-6,8,17H,2,7H2,1H3,(H,19,20).
What are the key properties of 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid?
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid has a molecular weight of 280.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 66415345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).