ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate

C12H13ClFN3O2 — CID 66078519

IUPACethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(N)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H13ClFN3O2/c1-2-19-11(18)3-4-17-10-6-8(14)7(13)5-9(10)16-12(17)15/h5-6H,2-4H2,1H3,(H2,15,16)
InChIKeyUTYDNNSRNRCTRL-UHFFFAOYSA-N
MW285.71 g/mol
LogP2.36
Rot. Bonds4

About ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate

ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate (PubChem CID 66078519) has the molecular formula C12H13ClFN3O2 and a molecular weight of 285.71 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
PubChem CID66078519
Molecular FormulaC12H13ClFN3O2
Molecular Weight285.71 g/mol
Exact Mass285.07
IUPAC Nameethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(N)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H13ClFN3O2/c1-2-19-11(18)3-4-17-10-6-8(14)7(13)5-9(10)16-12(17)15/h5-6H,2-4H2,1H3,(H2,15,16)
InChIKeyUTYDNNSRNRCTRL-UHFFFAOYSA-N
XLogP2.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)propanoate
CID 66099433
ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62376679
ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate
CID 66088450
methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)acetate
CID 66078295
ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
CID 66080213
5-chloro-1-(2-ethoxy-2-methylpropyl)-6-fluorobenzimidazol-2-amine
CID 114943244
5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
CID 115520923
6-chloro-1-(2-ethylsulfinylethyl)-5-fluorobenzimidazol-2-amine
CID 114089476
ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate
CID 21019417
5-chloro-6-fluoro-1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-amine
CID 66078679
5-chloro-6-fluoro-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazol-2-amine
CID 103008434
5-chloro-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-amine
CID 66078129

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate (CID 66078519) is ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate is CCOC(=O)CCn1c(N)nc2cc(Cl)c(F)cc21.
What is the InChIKey of ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate?
The InChIKey is UTYDNNSRNRCTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2/c1-2-19-11(18)3-4-17-10-6-8(14)7(13)5-9(10)16-12(17)15/h5-6H,2-4H2,1H3,(H2,15,16).
What are the key properties of ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate?
ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate has a molecular weight of 285.71 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 66078519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).