ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate

C12H12F2N2O2 — CID 152584994

IUPACethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)ncn2CC(F)F
InChIInChI=1S/C12H12F2N2O2/c1-2-18-12(17)8-3-4-10-9(5-8)15-7-16(10)6-11(13)14/h3-5,7,11H,2,6H2,1H3
InChIKeyYUGQWFBLFNWRRN-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.48
Rot. Bonds4

About ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate

ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate (PubChem CID 152584994) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate
PubChem CID152584994
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)ncn2CC(F)F
InChIInChI=1S/C12H12F2N2O2/c1-2-18-12(17)8-3-4-10-9(5-8)15-7-16(10)6-11(13)14/h3-5,7,11H,2,6H2,1H3
InChIKeyYUGQWFBLFNWRRN-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
2-amino-1-(1-ethylbenzimidazol-5-yl)propan-1-one
CID 82493365
ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 1147047
ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate
CID 12837956
ethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate
CID 137458351
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
ethyl 6-fluoro-9-propan-2-ylcarbazole-3-carboxylate
CID 10968558
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
CID 82775981
ethyl 3-amino-4-(benzimidazol-1-yl)benzoate
CID 61311135

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate (CID 152584994) is ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)ncn2CC(F)F.
What is the InChIKey of ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate?
The InChIKey is YUGQWFBLFNWRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-2-18-12(17)8-3-4-10-9(5-8)15-7-16(10)6-11(13)14/h3-5,7,11H,2,6H2,1H3.
What are the key properties of ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate?
ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 152584994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).