3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide

C13H16F2N2O2 — CID 114760212

IUPAC3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCNC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c1-17(8-13(19)4-5-16-7-13)12(18)9-2-3-10(14)11(15)6-9/h2-3,6,16,19H,4-5,7-8H2,1H3
InChIKeyJGZLDJUCGBOQNW-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.76
Rot. Bonds3

About 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide

3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide (PubChem CID 114760212) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
PubChem CID114760212
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCNC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c1-17(8-13(19)4-5-16-7-13)12(18)9-2-3-10(14)11(15)6-9/h2-3,6,16,19H,4-5,7-8H2,1H3
InChIKeyJGZLDJUCGBOQNW-UHFFFAOYSA-N
XLogP0.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,3,4-trimethylbenzamide
CID 114760455
N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 114760467
3-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-N-methylbenzamide
CID 114760478
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methyl-4-propan-2-ylbenzamide
CID 114760168
2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 107675691
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methyl-4-methylsulfonylbenzamide
CID 114760357
4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,2-dimethylbenzamide
CID 107671368
2-(4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylacetamide
CID 114760166
2-chloro-5-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 106500908
N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methoxy-N,5-dimethylbenzamide
CID 114760445
3-chloro-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951301
tert-butyl 4-[(3-hydroxypyrrolidin-3-yl)methyl-methylamino]benzoate
CID 67372026

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide?
The IUPAC name of 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide (CID 114760212) is 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide is CN(CC1(O)CCNC1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide?
The InChIKey is JGZLDJUCGBOQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-17(8-13(19)4-5-16-7-13)12(18)9-2-3-10(14)11(15)6-9/h2-3,6,16,19H,4-5,7-8H2,1H3.
What are the key properties of 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide?
3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide has a molecular weight of 270.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 114760212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).