ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate

C13H15BrFN3O2 — CID 66088450

IUPACethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(N)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H15BrFN3O2/c1-2-20-12(19)4-3-5-18-11-7-9(15)8(14)6-10(11)17-13(18)16/h6-7H,2-5H2,1H3,(H2,16,17)
InChIKeyLBVSHKNJCGIXLX-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.86
Rot. Bonds5

About ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate

ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate (PubChem CID 66088450) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate
PubChem CID66088450
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC Nameethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(N)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H15BrFN3O2/c1-2-20-12(19)4-3-5-18-11-7-9(15)8(14)6-10(11)17-13(18)16/h6-7H,2-5H2,1H3,(H2,16,17)
InChIKeyLBVSHKNJCGIXLX-UHFFFAOYSA-N
XLogP2.86
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-6-fluoro-1-pentylbenzimidazol-2-amine
CID 66086682
ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
CID 66078519
ethyl 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)propanoate
CID 66099433
5-bromo-6-fluoro-1-propylbenzimidazol-2-amine
CID 66088233
6-bromo-5-fluoro-1-octylbenzimidazol-2-amine
CID 116738456
4-(2-amino-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82359205
ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62376679
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N-methylpropanamide
CID 116738268
6-bromo-5-fluoro-1-(5-methylhexyl)benzimidazol-2-amine
CID 116738450
6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
CID 116738528
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 116737759
ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
CID 66080213

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate (CID 66088450) is ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate is CCOC(=O)CCCn1c(N)nc2cc(Br)c(F)cc21.
What is the InChIKey of ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate?
The InChIKey is LBVSHKNJCGIXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c1-2-20-12(19)4-3-5-18-11-7-9(15)8(14)6-10(11)17-13(18)16/h6-7H,2-5H2,1H3,(H2,16,17).
What are the key properties of ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate?
ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate has a molecular weight of 344.18 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate is sourced from PubChem (CID 66088450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).