4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid

C14H17F2NO3 — CID 79840391

IUPAC4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCCOC2CCCC2)c(F)c1F
InChIInChI=1S/C14H17F2NO3/c15-12-10(14(18)19)5-6-11(13(12)16)17-7-8-20-9-3-1-2-4-9/h5-6,9,17H,1-4,7-8H2,(H,18,19)
InChIKeyUSBGORNNPDMNOF-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.03
Rot. Bonds6

About 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid

4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid (PubChem CID 79840391) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
PubChem CID79840391
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCCOC2CCCC2)c(F)c1F
InChIInChI=1S/C14H17F2NO3/c15-12-10(14(18)19)5-6-11(13(12)16)17-7-8-20-9-3-1-2-4-9/h5-6,9,17H,1-4,7-8H2,(H,18,19)
InChIKeyUSBGORNNPDMNOF-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-[2-[cyclopentyl(methyl)amino]ethylamino]-2,3-difluorobenzoic acid
CID 79834906
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 79835103
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
CID 106405084
3-amino-4-(2-cyclopentyloxyethylamino)benzoic acid
CID 63834095
3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
CID 115542477
4-(2-cyclohexyloxyethylamino)benzoic acid
CID 63827610
2-(2-cyclopentyloxyethylamino)-6-methylpyridine-3-carboxylic acid
CID 63834345

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid (CID 79840391) is 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid is O=C(O)c1ccc(NCCOC2CCCC2)c(F)c1F.
What is the InChIKey of 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid?
The InChIKey is USBGORNNPDMNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-12-10(14(18)19)5-6-11(13(12)16)17-7-8-20-9-3-1-2-4-9/h5-6,9,17H,1-4,7-8H2,(H,18,19).
What are the key properties of 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid?
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid has a molecular weight of 285.29 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid is sourced from PubChem (CID 79840391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).