ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate

C13H15FN2O2 — CID 55189985

IUPACethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate
SMILESCCCn1c(C(=O)OCC)nc2cc(F)ccc21
InChIInChI=1S/C13H15FN2O2/c1-3-7-16-11-6-5-9(14)8-10(11)15-12(16)13(17)18-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGDFHTBGUHUHULX-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.76
Rot. Bonds4

About ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate

ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate (PubChem CID 55189985) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate
PubChem CID55189985
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nameethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate
SMILESCCCn1c(C(=O)OCC)nc2cc(F)ccc21
InChIInChI=1S/C13H15FN2O2/c1-3-7-16-11-6-5-9(14)8-10(11)15-12(16)13(17)18-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGDFHTBGUHUHULX-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-1-propylbenzimidazole-2-carboxylate
CID 55189984
ethyl 5-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63358168
ethyl 6-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357942
5-(5-fluoro-1-propylbenzimidazol-2-yl)benzene-1,3-diamine
CID 107811482
2-(5-fluoro-1-propylbenzimidazol-2-yl)-2-methylpropan-1-amine
CID 115427809
1,1,1-trifluoro-3-(5-fluoro-1-propylbenzimidazol-2-yl)propan-2-one
CID 79872999
ethyl 2-(5-fluoro-1-methylbenzimidazol-2-yl)acetate
CID 79474236
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
ethyl 2-chloro-7-fluoroquinoline-4-carboxylate
CID 170330637
5-(5-fluoro-1-propylbenzimidazol-2-yl)-2-methylaniline
CID 60784700
2-(5-fluoro-1-propylbenzimidazol-2-yl)benzene-1,4-diol
CID 136903731
5-(5-fluoro-1-propylbenzimidazol-2-yl)pyridin-2-amine
CID 63262376

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate (CID 55189985) is ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate is CCCn1c(C(=O)OCC)nc2cc(F)ccc21.
What is the InChIKey of ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate?
The InChIKey is GDFHTBGUHUHULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-7-16-11-6-5-9(14)8-10(11)15-12(16)13(17)18-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate?
ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate is sourced from PubChem (CID 55189985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).