3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate

C13H13F2N3O2 — CID 61492769

IUPAC3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCCCn2ccnc2)c(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c14-10-7-11(15)12(16)6-9(10)13(19)20-5-1-3-18-4-2-17-8-18/h2,4,6-8H,1,3,5,16H2
InChIKeyMZXZRURTWOBGQU-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.99
Rot. Bonds5

About 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate

3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate (PubChem CID 61492769) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
PubChem CID61492769
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCCCn2ccnc2)c(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c14-10-7-11(15)12(16)6-9(10)13(19)20-5-1-3-18-4-2-17-8-18/h2,4,6-8H,1,3,5,16H2
InChIKeyMZXZRURTWOBGQU-UHFFFAOYSA-N
XLogP1.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298018
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
CID 61493246
3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
CID 61492876
3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
CID 61493172
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
3-imidazol-1-ylpropyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61492877
[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
CID 63891251
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
4-amino-3-fluoro-N-(4-imidazol-1-ylbutyl)benzamide
CID 62681162
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 62187203

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate?
The IUPAC name of 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate (CID 61492769) is 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate?
The canonical SMILES for 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate is Nc1cc(C(=O)OCCCn2ccnc2)c(F)cc1F.
What is the InChIKey of 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate?
The InChIKey is MZXZRURTWOBGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-10-7-11(15)12(16)6-9(10)13(19)20-5-1-3-18-4-2-17-8-18/h2,4,6-8H,1,3,5,16H2.
What are the key properties of 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate?
3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate has a molecular weight of 281.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 61492769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).