N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide

C12H15F2N3O2 — CID 114292587

IUPACN-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1cc(F)cc(F)c1)/C(N)=N/O
InChIInChI=1S/C12H15F2N3O2/c1-3-12(2,10(15)17-19)11(18)16-9-5-7(13)4-8(14)6-9/h4-6,19H,3H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyUIFJVIRWXQRTDU-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.07
Rot. Bonds4

About N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide

N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide (PubChem CID 114292587) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
PubChem CID114292587
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC NameN-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1cc(F)cc(F)c1)/C(N)=N/O
InChIInChI=1S/C12H15F2N3O2/c1-3-12(2,10(15)17-19)11(18)16-9-5-7(13)4-8(14)6-9/h4-6,19H,3H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyUIFJVIRWXQRTDU-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide
CID 107811794
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 114292506
N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 113270737
2-bromo-N-(3,5-difluorophenyl)-2-methylpropanamide
CID 116816877
N-(2,5-dibromophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114292758
N-(3,5-dimethylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919947
N-(1,5-dimethylpyrazol-3-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114253835
N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919932
ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate
CID 112743060
N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 114292493
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 113270770
2-(aminomethyl)-N-(3-fluorophenyl)-2-methylbutanamide
CID 114290174

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide?
The IUPAC name of N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide (CID 114292587) is N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide?
The canonical SMILES for N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide is CCC(C)(C(=O)Nc1cc(F)cc(F)c1)/C(N)=N/O.
What is the InChIKey of N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide?
The InChIKey is UIFJVIRWXQRTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-3-12(2,10(15)17-19)11(18)16-9-5-7(13)4-8(14)6-9/h4-6,19H,3H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide?
N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide has a molecular weight of 271.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide is sourced from PubChem (CID 114292587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).