(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H16F2N2O2 — CID 107121517

IUPAC(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc(F)cc(C(=O)N2CCC(CCO)C2)c1F
InChIInChI=1S/C13H16F2N2O2/c14-9-5-10(12(15)11(16)6-9)13(19)17-3-1-8(7-17)2-4-18/h5-6,8,18H,1-4,7,16H2
InChIKeyBGALKJAMZJKXAQ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.39
Rot. Bonds3

About (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 107121517) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID107121517
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc(F)cc(C(=O)N2CCC(CCO)C2)c1F
InChIInChI=1S/C13H16F2N2O2/c14-9-5-10(12(15)11(16)6-9)13(19)17-3-1-8(7-17)2-4-18/h5-6,8,18H,1-4,7,16H2
InChIKeyBGALKJAMZJKXAQ-UHFFFAOYSA-N
XLogP1.39
TPSA66.56 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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2,5-difluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107120978
(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone
CID 107121117
(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103543500
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
CID 107120588
(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796726
(2-fluoro-3-methylphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775406
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
(3-amino-2,5-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 107121033
(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210119
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257
(4-amino-3,5-dichlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115869589

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 107121517) is (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is Nc1cc(F)cc(C(=O)N2CCC(CCO)C2)c1F.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BGALKJAMZJKXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-9-5-10(12(15)11(16)6-9)13(19)17-3-1-8(7-17)2-4-18/h5-6,8,18H,1-4,7,16H2.
What are the key properties of (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 270.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107121517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).