5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole

C13H15F2N3 — CID 116839115

IUPAC5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole
SMILESCn1cnc2cc(C(F)(F)C3CCNC3)ccc21
InChIInChI=1S/C13H15F2N3/c1-18-8-17-11-6-9(2-3-12(11)18)13(14,15)10-4-5-16-7-10/h2-3,6,8,10,16H,4-5,7H2,1H3
InChIKeyZHDSBQRHVWUHNC-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.27
Rot. Bonds2

About 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole

5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole (PubChem CID 116839115) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole
PubChem CID116839115
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole
SMILESCn1cnc2cc(C(F)(F)C3CCNC3)ccc21
InChIInChI=1S/C13H15F2N3/c1-18-8-17-11-6-9(2-3-12(11)18)13(14,15)10-4-5-16-7-10/h2-3,6,8,10,16H,4-5,7H2,1H3
InChIKeyZHDSBQRHVWUHNC-UHFFFAOYSA-N
XLogP2.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[cyclopropyl(difluoro)methyl]-1-methylbenzimidazole
CID 116841728
N,1-dimethyl-N-pyrrolidin-3-ylbenzimidazol-5-amine
CID 115118759
5-[difluoro(pyrrolidin-3-yl)methyl]-1-methyl-3H-indol-2-one
CID 116839080
1,1-difluoro-1-(1-methylbenzimidazol-5-yl)propan-2-amine
CID 116839318
(1-methylbenzimidazol-5-yl)-piperidin-4-ylmethanone
CID 82341526
1-methyl-5-piperidin-4-yloxybenzimidazole
CID 84694843
3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine
CID 116839106
2-[difluoro(pyrrolidin-3-yl)methyl]pyridine
CID 116839129
N,1-dimethyl-N-(morpholin-2-ylmethyl)benzimidazol-5-amine
CID 115237579
6-methyl-4,6,12-triazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3(7),4,8-tetraene
CID 68645865
azetidin-3-yl-(1-methylbenzimidazol-5-yl)methanamine
CID 116935373
1-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzimidazole
CID 91474123

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole?
The IUPAC name of 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole (CID 116839115) is 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole.
What is the SMILES notation for 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole?
The canonical SMILES for 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole is Cn1cnc2cc(C(F)(F)C3CCNC3)ccc21.
What is the InChIKey of 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole?
The InChIKey is ZHDSBQRHVWUHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-18-8-17-11-6-9(2-3-12(11)18)13(14,15)10-4-5-16-7-10/h2-3,6,8,10,16H,4-5,7H2,1H3.
What are the key properties of 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole?
5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole has a molecular weight of 251.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(pyrrolidin-3-yl)methyl]-1-methylbenzimidazole is sourced from PubChem (CID 116839115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).