[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate

C17H13F3N2O2 — CID 52548700

IUPAC[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cccc(F)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C17H13F3N2O2/c1-10(24-16(23)11-5-4-6-12(18)9-11)15-21-13-7-2-3-8-14(13)22(15)17(19)20/h2-10,17H,1H3/t10-/m1/s1
InChIKeyYIBJLVMUKARPMJ-SNVBAGLBSA-N
MW334.30 g/mol
LogP4.49
Rot. Bonds4

About [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate

[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate (PubChem CID 52548700) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
PubChem CID52548700
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cccc(F)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C17H13F3N2O2/c1-10(24-16(23)11-5-4-6-12(18)9-11)15-21-13-7-2-3-8-14(13)22(15)17(19)20/h2-10,17H,1H3/t10-/m1/s1
InChIKeyYIBJLVMUKARPMJ-SNVBAGLBSA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate?
The IUPAC name of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate (CID 52548700) is [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate.
What is the SMILES notation for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate?
The canonical SMILES for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate is C[C@@H](OC(=O)c1cccc(F)c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate?
The InChIKey is YIBJLVMUKARPMJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c1-10(24-16(23)11-5-4-6-12(18)9-11)15-21-13-7-2-3-8-14(13)22(15)17(19)20/h2-10,17H,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate?
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate has a molecular weight of 334.30 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate is sourced from PubChem (CID 52548700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).