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

C13H16F2N2O3 — CID 103530092

IUPAC(5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(N)c(F)cc2F)CC1OC
InChIInChI=1S/C13H16F2N2O3/c1-19-11-5-17(6-12(11)20-2)13(18)7-3-10(16)9(15)4-8(7)14/h3-4,11-12H,5-6,16H2,1-2H3
InChIKeySGPXARGJKHKMGE-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.03
Rot. Bonds3

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

(5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103530092) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103530092
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(N)c(F)cc2F)CC1OC
InChIInChI=1S/C13H16F2N2O3/c1-19-11-5-17(6-12(11)20-2)13(18)7-3-10(16)9(15)4-8(7)14/h3-4,11-12H,5-6,16H2,1-2H3
InChIKeySGPXARGJKHKMGE-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

(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 107121558
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181
(5-amino-2,4-difluorophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64568795
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530093
N-[1-(5-amino-2,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 61108163
(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103538514
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-amino-2,4-difluorophenyl)methanone
CID 61109997
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150
(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530159
(3,4-dimethoxypyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103579414

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103530092) is (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2cc(N)c(F)cc2F)CC1OC.
What is the InChIKey of (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is SGPXARGJKHKMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-19-11-5-17(6-12(11)20-2)13(18)7-3-10(16)9(15)4-8(7)14/h3-4,11-12H,5-6,16H2,1-2H3.
What are the key properties of (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(5-amino-2,4-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 (5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).