ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate

C17H21F2N3O2 — CID 162555278

IUPACethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate
SMILESCCOC(=O)CCc1nccn1-c1ccc(C(F)(F)CC)cc1N
InChIInChI=1S/C17H21F2N3O2/c1-3-17(18,19)12-5-6-14(13(20)11-12)22-10-9-21-15(22)7-8-16(23)24-4-2/h5-6,9-11H,3-4,7-8,20H2,1-2H3
InChIKeyGPOPUJMQDIDHRD-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.45
Rot. Bonds7

About ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate

ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate (PubChem CID 162555278) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate
PubChem CID162555278
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Nameethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate
SMILESCCOC(=O)CCc1nccn1-c1ccc(C(F)(F)CC)cc1N
InChIInChI=1S/C17H21F2N3O2/c1-3-17(18,19)12-5-6-14(13(20)11-12)22-10-9-21-15(22)7-8-16(23)24-4-2/h5-6,9-11H,3-4,7-8,20H2,1-2H3
InChIKeyGPOPUJMQDIDHRD-UHFFFAOYSA-N
XLogP3.45
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate (CID 162555278) is ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate is CCOC(=O)CCc1nccn1-c1ccc(C(F)(F)CC)cc1N.
What is the InChIKey of ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate?
The InChIKey is GPOPUJMQDIDHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-3-17(18,19)12-5-6-14(13(20)11-12)22-10-9-21-15(22)7-8-16(23)24-4-2/h5-6,9-11H,3-4,7-8,20H2,1-2H3.
What are the key properties of ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate?
ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate has a molecular weight of 337.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate is sourced from PubChem (CID 162555278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).