(3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone

C13H15F2N3O — CID 167885755

IUPAC(3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone
SMILESNc1c(F)ccc(C(=O)N2CCNCC23CC3)c1F
InChIInChI=1S/C13H15F2N3O/c14-9-2-1-8(10(15)11(9)16)12(19)18-6-5-17-7-13(18)3-4-13/h1-2,17H,3-7,16H2
InChIKeyHPBNKMFJPNHLEZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.12
Rot. Bonds1

About (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone

(3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone (PubChem CID 167885755) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone
PubChem CID167885755
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone
SMILESNc1c(F)ccc(C(=O)N2CCNCC23CC3)c1F
InChIInChI=1S/C13H15F2N3O/c14-9-2-1-8(10(15)11(9)16)12(19)18-6-5-17-7-13(18)3-4-13/h1-2,17H,3-7,16H2
InChIKeyHPBNKMFJPNHLEZ-UHFFFAOYSA-N
XLogP1.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.12
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

1,4-diazaspiro[5.5]undecan-1-yl-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015923
(2,2-dimethylpiperazin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677145
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
1,4-diazaspiro[5.5]undecan-1-yl-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671543
(2,4-dichlorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461126
(2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461519
1,4-diazaspiro[5.5]undecan-1-yl-(5-ethylfuran-2-yl)methanone
CID 79094761
(5-chloro-2-methylphenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 82883411
benzyl 4,7-diazaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 78357894
1,4-diazaspiro[5.5]undecan-1-yl-(5-methylfuran-3-yl)methanone
CID 114822000
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 79014930

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone?
The IUPAC name of (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone (CID 167885755) is (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone.
What is the SMILES notation for (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone?
The canonical SMILES for (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone is Nc1c(F)ccc(C(=O)N2CCNCC23CC3)c1F.
What is the InChIKey of (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone?
The InChIKey is HPBNKMFJPNHLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c14-9-2-1-8(10(15)11(9)16)12(19)18-6-5-17-7-13(18)3-4-13/h1-2,17H,3-7,16H2.
What are the key properties of (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone?
(3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone has a molecular weight of 267.28 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,4-difluorophenyl)-(4,7-diazaspiro[2.5]octan-4-yl)methanone is sourced from PubChem (CID 167885755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).