methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C19H16BrF3N2O3 — CID 171472598

IUPACmethyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2c(F)cc(Br)c(F)c2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C19H16BrF3N2O3/c1-27-6-5-25-15-7-10(19(26)28-2)3-4-14(15)24-16(25)8-11-13(21)9-12(20)18(23)17(11)22/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOWBGMLDUNGTALH-UHFFFAOYSA-N
MW457.25 g/mol
LogP4.24
Rot. Bonds6

About methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 171472598) has the molecular formula C19H16BrF3N2O3 and a molecular weight of 457.25 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID171472598
Molecular FormulaC19H16BrF3N2O3
Molecular Weight457.25 g/mol
Exact Mass456.03
IUPAC Namemethyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2c(F)cc(Br)c(F)c2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C19H16BrF3N2O3/c1-27-6-5-25-15-7-10(19(26)28-2)3-4-14(15)24-16(25)8-11-13(21)9-12(20)18(23)17(11)22/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOWBGMLDUNGTALH-UHFFFAOYSA-N
XLogP4.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731504
methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159733278
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate
CID 167438664
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731364
methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161269640
methyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159867609
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 156731181
tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 166088470
methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 177129278
methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162036463
methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 164580306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 171472598) is methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2c(F)cc(Br)c(F)c2F)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is OWBGMLDUNGTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2O3/c1-27-6-5-25-15-7-10(19(26)28-2)3-4-14(15)24-16(25)8-11-13(21)9-12(20)18(23)17(11)22/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 457.25 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 171472598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).