ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate

C14H14F2N2O2 — CID 81448307

IUPACethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3c(F)cc(F)cc3[nH]2)CCC1
InChIInChI=1S/C14H14F2N2O2/c1-2-20-13(19)14(4-3-5-14)12-17-10-7-8(15)6-9(16)11(10)18-12/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyYEJKQLJONVIBFG-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.83
Rot. Bonds3

About ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate

ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate (PubChem CID 81448307) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate
PubChem CID81448307
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Nameethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3c(F)cc(F)cc3[nH]2)CCC1
InChIInChI=1S/C14H14F2N2O2/c1-2-20-13(19)14(4-3-5-14)12-17-10-7-8(15)6-9(16)11(10)18-12/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyYEJKQLJONVIBFG-UHFFFAOYSA-N
XLogP2.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate (CID 81448307) is ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2nc3c(F)cc(F)cc3[nH]2)CCC1.
What is the InChIKey of ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate?
The InChIKey is YEJKQLJONVIBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-2-20-13(19)14(4-3-5-14)12-17-10-7-8(15)6-9(16)11(10)18-12/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate?
ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate has a molecular weight of 280.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,6-difluoro-1H-benzimidazol-2-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 81448307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).