4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid

C13H15F2NO3 — CID 106405084

IUPAC4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
SMILESC=CCCOCCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H15F2NO3/c1-2-3-7-19-8-6-16-10-5-4-9(13(17)18)11(14)12(10)15/h2,4-5,16H,1,3,6-8H2,(H,17,18)
InChIKeyZGHKYVKVZWYLPU-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.67
Rot. Bonds8

About 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid

4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid (PubChem CID 106405084) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
PubChem CID106405084
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
SMILESC=CCCOCCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H15F2NO3/c1-2-3-7-19-8-6-16-10-5-4-9(13(17)18)11(14)12(10)15/h2,4-5,16H,1,3,6-8H2,(H,17,18)
InChIKeyZGHKYVKVZWYLPU-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzonatate
CID 7699
Tetracaine
CID 5411
Tetracaine Hydrochloride
CID 8695
p-Acetamidobenzoic acid
CID 19266
4-(Dimethylamino)benzoic acid
CID 12092
4-(Hexadecylamino)benzoic acid
CID 47263
4-(Methylamino)benzoic acid
CID 66345
Benzoic acid, 4-(diethylamino)-
CID 79480
Deanol Acetamidobenzoate
CID 19265
2-Diethylaminoethyl 4-butylaminobenzoate hydrochloride
CID 27891
2-((2-Hydroxyethyl)amino)benzoic acid
CID 117636
Roxadimate
CID 42865

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid (CID 106405084) is 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid is C=CCCOCCNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid?
The InChIKey is ZGHKYVKVZWYLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-2-3-7-19-8-6-16-10-5-4-9(13(17)18)11(14)12(10)15/h2,4-5,16H,1,3,6-8H2,(H,17,18).
What are the key properties of 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid?
4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid is sourced from PubChem (CID 106405084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).