tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C22H22BrF3N2O3 — CID 166088470

IUPACtert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(Br)cc2F)nc2ccc(C(=O)OC(C)(C)C)c(F)c21
InChIInChI=1S/C22H22BrF3N2O3/c1-22(2,3)31-21(29)13-5-6-17-20(19(13)26)28(7-8-30-4)18(27-17)10-12-9-16(25)14(23)11-15(12)24/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyPZSYOQDXNPPNJI-UHFFFAOYSA-N
MW499.33 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 166088470) has the molecular formula C22H22BrF3N2O3 and a molecular weight of 499.33 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID166088470
Molecular FormulaC22H22BrF3N2O3
Molecular Weight499.33 g/mol
Exact Mass498.08
IUPAC Nametert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(Br)cc2F)nc2ccc(C(=O)OC(C)(C)C)c(F)c21
InChIInChI=1S/C22H22BrF3N2O3/c1-22(2,3)31-21(29)13-5-6-17-20(19(13)26)28(7-8-30-4)18(27-17)10-12-9-16(25)14(23)11-15(12)24/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyPZSYOQDXNPPNJI-UHFFFAOYSA-N
XLogP5.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 166088470) is tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(Br)cc2F)nc2ccc(C(=O)OC(C)(C)C)c(F)c21.
What is the InChIKey of tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is PZSYOQDXNPPNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N2O3/c1-22(2,3)31-21(29)13-5-6-17-20(19(13)26)28(7-8-30-4)18(27-17)10-12-9-16(25)14(23)11-15(12)24/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 499.33 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166088470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).