1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate

C17H12F4N2O2 — CID 18155838

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
SMILESCC(OC(=O)c1cc(F)cc(F)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C17H12F4N2O2/c1-9(25-16(24)10-6-11(18)8-12(19)7-10)15-22-13-4-2-3-5-14(13)23(15)17(20)21/h2-9,17H,1H3
InChIKeyXCMZROIDZQUALU-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.63
Rot. Bonds4

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate (PubChem CID 18155838) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
PubChem CID18155838
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
SMILESCC(OC(=O)c1cc(F)cc(F)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C17H12F4N2O2/c1-9(25-16(24)10-6-11(18)8-12(19)7-10)15-22-13-4-2-3-5-14(13)23(15)17(20)21/h2-9,17H,1H3
InChIKeyXCMZROIDZQUALU-UHFFFAOYSA-N
XLogP4.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
[(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 4-(2,2-dimethylpropyl)benzoate
CID 166323021
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
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 55773756
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
CID 52532641
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylindole-3-carboxylate
CID 51110128
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate
CID 55621925
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate (CID 18155838) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate is CC(OC(=O)c1cc(F)cc(F)c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate?
The InChIKey is XCMZROIDZQUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c1-9(25-16(24)10-6-11(18)8-12(19)7-10)15-22-13-4-2-3-5-14(13)23(15)17(20)21/h2-9,17H,1H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate has a molecular weight of 352.29 g/mol, XLogP of 4.63, 4 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 3,5-difluorobenzoate is sourced from PubChem (CID 18155838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).