5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one

C13H15F2N3O — CID 116840235

IUPAC5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)CC3CCNC3)cc2[nH]1
InChIInChI=1S/C13H15F2N3O/c14-13(15,6-8-3-4-16-7-8)9-1-2-10-11(5-9)18-12(19)17-10/h1-2,5,8,16H,3-4,6-7H2,(H2,17,18,19)
InChIKeyVIEMHEQENVMEAU-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.95
Rot. Bonds3

About 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one

5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 116840235) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID116840235
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)CC3CCNC3)cc2[nH]1
InChIInChI=1S/C13H15F2N3O/c14-13(15,6-8-3-4-16-7-8)9-1-2-10-11(5-9)18-12(19)17-10/h1-2,5,8,16H,3-4,6-7H2,(H2,17,18,19)
InChIKeyVIEMHEQENVMEAU-UHFFFAOYSA-N
XLogP1.95
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,2-difluoro-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrrolidine
CID 116840188
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine
CID 116840192
3-[2,2-difluoro-2-(4-methoxy-3-methylphenyl)ethyl]pyrrolidine
CID 116840190
3-[2-(4-ethoxy-3-methylphenyl)-2,2-difluoroethyl]pyrrolidine
CID 116840215
4-[2-(3,4-dimethylphenyl)-2,2-difluoroethyl]piperidine
CID 116840354
3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262875
3-(2,2-difluoro-2-phenylethyl)piperidine
CID 116790999
4-[2-(1,3-benzodioxol-5-yl)-2,2-difluoroethyl]piperidine
CID 116840363
4-(2-fluoro-1-pyrrolidin-3-ylpropan-2-yl)phenol
CID 105480756
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207111
3-[[4-(1,1-difluoropropyl)phenyl]methyl]pyrrolidine
CID 116991916
3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
CID 131868892

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one (CID 116840235) is 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(F)(F)CC3CCNC3)cc2[nH]1.
What is the InChIKey of 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is VIEMHEQENVMEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c14-13(15,6-8-3-4-16-7-8)9-1-2-10-11(5-9)18-12(19)17-10/h1-2,5,8,16H,3-4,6-7H2,(H2,17,18,19).
What are the key properties of 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one?
5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 267.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 116840235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).