(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone

C13H14F2N2O2 — CID 107210357

IUPAC(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone
SMILESNc1cc(F)cc(C(=O)N2CC(O)(C3CC3)C2)c1F
InChIInChI=1S/C13H14F2N2O2/c14-8-3-9(11(15)10(16)4-8)12(18)17-5-13(19,6-17)7-1-2-7/h3-4,7,19H,1-2,5-6,16H2
InChIKeyIMSDKAYXYDKHLN-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.14
Rot. Bonds2

About (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone

(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone (PubChem CID 107210357) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone
PubChem CID107210357
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone
SMILESNc1cc(F)cc(C(=O)N2CC(O)(C3CC3)C2)c1F
InChIInChI=1S/C13H14F2N2O2/c14-8-3-9(11(15)10(16)4-8)12(18)17-5-13(19,6-17)7-1-2-7/h3-4,7,19H,1-2,5-6,16H2
InChIKeyIMSDKAYXYDKHLN-UHFFFAOYSA-N
XLogP1.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.14
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)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107121477
(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 107121558
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
CID 107120588
(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107121163
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone
CID 107210418
(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)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 107121474
(2-amino-5-methoxyphenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone
CID 107210340
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107121517
(3-amino-2,5-difluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107120978
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 104786148
N-[1-(3-amino-2,5-difluorobenzoyl)piperidin-3-yl]acetamide
CID 107120711

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone (CID 107210357) is (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone is Nc1cc(F)cc(C(=O)N2CC(O)(C3CC3)C2)c1F.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone?
The InChIKey is IMSDKAYXYDKHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c14-8-3-9(11(15)10(16)4-8)12(18)17-5-13(19,6-17)7-1-2-7/h3-4,7,19H,1-2,5-6,16H2.
What are the key properties of (3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone?
(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone has a molecular weight of 268.26 g/mol, XLogP of 1.14, 2 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-cyclopropyl-3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 107210357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).