ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate

C9H13F2N3O2 — CID 114384618

IUPACethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1CC(F)(F)CN
InChIInChI=1S/C9H13F2N3O2/c1-2-16-8(15)7-3-13-6-14(7)5-9(10,11)4-12/h3,6H,2,4-5,12H2,1H3
InChIKeyUGLGQDJCPAJFBW-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.65
Rot. Bonds5

About ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate

ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate (PubChem CID 114384618) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate
PubChem CID114384618
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Nameethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1CC(F)(F)CN
InChIInChI=1S/C9H13F2N3O2/c1-2-16-8(15)7-3-13-6-14(7)5-9(10,11)4-12/h3,6H,2,4-5,12H2,1H3
InChIKeyUGLGQDJCPAJFBW-UHFFFAOYSA-N
XLogP0.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-tert-butylimidazol-1-yl)-2,2-difluoropropan-1-amine
CID 114384603
ethane;ethyl 3-aminoimidazole-4-carboxylate
CID 145329621
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
3-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 175885239
ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate
CID 44597526
2,2-difluoro-3-[5-(2-methylpropyl)imidazol-1-yl]propan-1-amine
CID 114384605
2,2-difluoro-3-[5-(3-methylphenyl)imidazol-1-yl]propan-1-amine
CID 114384620
ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate
CID 46930827
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate
CID 102738938
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 3-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]imidazole-4-carboxylate
CID 126509347

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate (CID 114384618) is ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate is CCOC(=O)c1cncn1CC(F)(F)CN.
What is the InChIKey of ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate?
The InChIKey is UGLGQDJCPAJFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-2-16-8(15)7-3-13-6-14(7)5-9(10,11)4-12/h3,6H,2,4-5,12H2,1H3.
What are the key properties of ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate?
ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate is sourced from PubChem (CID 114384618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).