6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole

C12H14BrFN2O — CID 138622341

IUPAC6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole
SMILESCCOc1nc2c(F)cc(Br)cc2n1C(C)C
InChIInChI=1S/C12H14BrFN2O/c1-4-17-12-15-11-9(14)5-8(13)6-10(11)16(12)7(2)3/h5-7H,4H2,1-3H3
InChIKeyYXPNFQCSTYQDPX-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.92
Rot. Bonds3

About 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole

6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole (PubChem CID 138622341) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole
PubChem CID138622341
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole
SMILESCCOc1nc2c(F)cc(Br)cc2n1C(C)C
InChIInChI=1S/C12H14BrFN2O/c1-4-17-12-15-11-9(14)5-8(13)6-10(11)16(12)7(2)3/h5-7H,4H2,1-3H3
InChIKeyYXPNFQCSTYQDPX-UHFFFAOYSA-N
XLogP3.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole?
The IUPAC name of 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole (CID 138622341) is 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole?
The canonical SMILES for 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole is CCOc1nc2c(F)cc(Br)cc2n1C(C)C.
What is the InChIKey of 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole?
The InChIKey is YXPNFQCSTYQDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-4-17-12-15-11-9(14)5-8(13)6-10(11)16(12)7(2)3/h5-7H,4H2,1-3H3.
What are the key properties of 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole?
6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole has a molecular weight of 301.16 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 138622341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).