3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide

C12H15F2N3O2 — CID 76921734

IUPAC3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide
SMILESCC(C)(C(=O)NCc1ccc(F)c(F)c1)C(N)=NO
InChIInChI=1S/C12H15F2N3O2/c1-12(2,10(15)17-19)11(18)16-6-7-3-4-8(13)9(14)5-7/h3-5,19H,6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyJOZQVHGAHGNRAG-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.35
Rot. Bonds4

About 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide

3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide (PubChem CID 76921734) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide
PubChem CID76921734
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide
SMILESCC(C)(C(=O)NCc1ccc(F)c(F)c1)C(N)=NO
InChIInChI=1S/C12H15F2N3O2/c1-12(2,10(15)17-19)11(18)16-6-7-3-4-8(13)9(14)5-7/h3-5,19H,6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyJOZQVHGAHGNRAG-UHFFFAOYSA-N
XLogP1.35
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
3-amino-3-hydroxyimino-2,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 76920376
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
3-amino-N-(5-chloro-2-fluorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919373
N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926592
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
(3Z)-3-amino-3-hydroxyimino-2,2-dimethyl-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 107645731
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylpropanamide
CID 115154630
1-amino-N-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 65465374
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
3-amino-3-hydroxyimino-2,2-dimethyl-N-(2-pyridin-4-ylethyl)propanamide
CID 76920821

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide (CID 76921734) is 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide is CC(C)(C(=O)NCc1ccc(F)c(F)c1)C(N)=NO.
What is the InChIKey of 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide?
The InChIKey is JOZQVHGAHGNRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-12(2,10(15)17-19)11(18)16-6-7-3-4-8(13)9(14)5-7/h3-5,19H,6H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide?
3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide has a molecular weight of 271.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide is sourced from PubChem (CID 76921734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).