1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate

C17H15F2N3O2 — CID 134001745

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
SMILESCc1cccc(C(=O)OC(C)c2nc3ccccc3n2C(F)F)n1
InChIInChI=1S/C17H15F2N3O2/c1-10-6-5-8-13(20-10)16(23)24-11(2)15-21-12-7-3-4-9-14(12)22(15)17(18)19/h3-9,11,17H,1-2H3
InChIKeyTVIZNODNIRADFO-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.05
Rot. Bonds4

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate (PubChem CID 134001745) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
PubChem CID134001745
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
SMILESCc1cccc(C(=O)OC(C)c2nc3ccccc3n2C(F)F)n1
InChIInChI=1S/C17H15F2N3O2/c1-10-6-5-8-13(20-10)16(23)24-11(2)15-21-12-7-3-4-9-14(12)22(15)17(18)19/h3-9,11,17H,1-2H3
InChIKeyTVIZNODNIRADFO-UHFFFAOYSA-N
XLogP4.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate (CID 134001745) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate is Cc1cccc(C(=O)OC(C)c2nc3ccccc3n2C(F)F)n1.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate?
The InChIKey is TVIZNODNIRADFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2/c1-10-6-5-8-13(20-10)16(23)24-11(2)15-21-12-7-3-4-9-14(12)22(15)17(18)19/h3-9,11,17H,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate is sourced from PubChem (CID 134001745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).