methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate

C20H19F3N2O2 — CID 122212672

IUPACmethyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C20H19F3N2O2/c1-3-4-11-25-17-12-14(19(26)27-2)7-10-16(17)24-18(25)13-5-8-15(9-6-13)20(21,22)23/h5-10,12H,3-4,11H2,1-2H3
InChIKeyOFTAZVDYOINCAI-UHFFFAOYSA-N
MW376.38 g/mol
LogP5.31
Rot. Bonds5

About methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate

methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate (PubChem CID 122212672) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
PubChem CID122212672
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Namemethyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C20H19F3N2O2/c1-3-4-11-25-17-12-14(19(26)27-2)7-10-16(17)24-18(25)13-5-8-15(9-6-13)20(21,22)23/h5-10,12H,3-4,11H2,1-2H3
InChIKeyOFTAZVDYOINCAI-UHFFFAOYSA-N
XLogP5.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.38
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate
CID 172677578
2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline
CID 23460571
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
CID 100949605
3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
CID 44543222
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
1-hexyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 134083950

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate (CID 122212672) is methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate is CCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The InChIKey is OFTAZVDYOINCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-3-4-11-25-17-12-14(19(26)27-2)7-10-16(17)24-18(25)13-5-8-15(9-6-13)20(21,22)23/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 122212672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).