ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate

C16H20FN3O2 — CID 58735431

IUPACethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(N)nc3cc(F)ccc32)CC1
InChIInChI=1S/C16H20FN3O2/c1-2-22-15(21)10-3-6-12(7-4-10)20-14-8-5-11(17)9-13(14)19-16(20)18/h5,8-10,12H,2-4,6-7H2,1H3,(H2,18,19)
InChIKeyHTRVCNZZKXDMGN-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.05
Rot. Bonds3

About ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate

ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 58735431) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate
PubChem CID58735431
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nameethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(N)nc3cc(F)ccc32)CC1
InChIInChI=1S/C16H20FN3O2/c1-2-22-15(21)10-3-6-12(7-4-10)20-14-8-5-11(17)9-13(14)19-16(20)18/h5,8-10,12H,2-4,6-7H2,1H3,(H2,18,19)
InChIKeyHTRVCNZZKXDMGN-UHFFFAOYSA-N
XLogP3.05
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate (CID 58735431) is ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2c(N)nc3cc(F)ccc32)CC1.
What is the InChIKey of ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is HTRVCNZZKXDMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-2-22-15(21)10-3-6-12(7-4-10)20-14-8-5-11(17)9-13(14)19-16(20)18/h5,8-10,12H,2-4,6-7H2,1H3,(H2,18,19).
What are the key properties of ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate?
ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 3.05, 3 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-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58735431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).