(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C13H16F2N2O3 — CID 107121558

IUPAC(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(F)cc(N)c2F)CC1OC
InChIInChI=1S/C13H16F2N2O3/c1-19-10-5-17(6-11(10)20-2)13(18)8-3-7(14)4-9(16)12(8)15/h3-4,10-11H,5-6,16H2,1-2H3
InChIKeyDKIIPACCRQLQKM-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.03
Rot. Bonds3

About (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 107121558) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID107121558
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(F)cc(N)c2F)CC1OC
InChIInChI=1S/C13H16F2N2O3/c1-19-10-5-17(6-11(10)20-2)13(18)8-3-7(14)4-9(16)12(8)15/h3-4,10-11H,5-6,16H2,1-2H3
InChIKeyDKIIPACCRQLQKM-UHFFFAOYSA-N
XLogP1.03
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530092
(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530093
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181
(3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 107121539
(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone
CID 107210357
(3-amino-2,5-difluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107120978
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
(3-amino-2,5-difluorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107120733
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
CID 107120588
N-[1-(3-amino-2,5-difluorobenzoyl)piperidin-3-yl]acetamide
CID 107120711
(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107121163
(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103538514

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 107121558) is (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2cc(F)cc(N)c2F)CC1OC.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is DKIIPACCRQLQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-19-10-5-17(6-11(10)20-2)13(18)8-3-7(14)4-9(16)12(8)15/h3-4,10-11H,5-6,16H2,1-2H3.
What are the key properties of (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 286.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 107121558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).