methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate

C14H17ClFN3O2 — CID 66078127

IUPACmethyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1c(N)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C14H17ClFN3O2/c1-7(2)4-12(13(20)21-3)19-11-6-9(16)8(15)5-10(11)18-14(19)17/h5-7,12H,4H2,1-3H3,(H2,17,18)
InChIKeyJPEIPGKAJWBYQD-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.17
Rot. Bonds4

About methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate

methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate (PubChem CID 66078127) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate
PubChem CID66078127
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1c(N)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C14H17ClFN3O2/c1-7(2)4-12(13(20)21-3)19-11-6-9(16)8(15)5-10(11)18-14(19)17/h5-7,12H,4H2,1-3H3,(H2,17,18)
InChIKeyJPEIPGKAJWBYQD-UHFFFAOYSA-N
XLogP3.17
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate?
The IUPAC name of methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate (CID 66078127) is methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate is COC(=O)C(CC(C)C)n1c(N)nc2cc(Cl)c(F)cc21.
What is the InChIKey of methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate?
The InChIKey is JPEIPGKAJWBYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-7(2)4-12(13(20)21-3)19-11-6-9(16)8(15)5-10(11)18-14(19)17/h5-7,12H,4H2,1-3H3,(H2,17,18).
What are the key properties of methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate?
methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate has a molecular weight of 313.76 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate is sourced from PubChem (CID 66078127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).