1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate

C22H24F2N2O2 — CID 166323021

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate
SMILESCC(OC(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H24F2N2O2/c1-14(19-25-17-7-5-6-8-18(17)26(19)21(23)24)28-20(27)16-11-9-15(10-12-16)13-22(2,3)4/h5-12,14,21H,13H2,1-4H3
InChIKeyYNSYOGPZGVBFSB-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.94
Rot. Bonds5

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate (PubChem CID 166323021) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate
PubChem CID166323021
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate
SMILESCC(OC(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H24F2N2O2/c1-14(19-25-17-7-5-6-8-18(17)26(19)21(23)24)28-20(27)16-11-9-15(10-12-16)13-22(2,3)4/h5-12,14,21H,13H2,1-4H3
InChIKeyYNSYOGPZGVBFSB-UHFFFAOYSA-N
XLogP5.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[4-(trifluoromethoxy)phenyl]acetate
CID 55756648
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1H-indazole-5-carboxylate
CID 71898644
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 56808392
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 52505117
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylindole-3-carboxylate
CID 51110128
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
CID 52532641

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate (CID 166323021) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate is CC(OC(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate?
The InChIKey is YNSYOGPZGVBFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-14(19-25-17-7-5-6-8-18(17)26(19)21(23)24)28-20(27)16-11-9-15(10-12-16)13-22(2,3)4/h5-12,14,21H,13H2,1-4H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate has a molecular weight of 386.44 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate is sourced from PubChem (CID 166323021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).