2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide

C11H12F3N3O2 — CID 55117974

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
SMILESCCC(C(=O)Nc1cc(F)c(F)cc1F)/C(N)=N/O
InChIInChI=1S/C11H12F3N3O2/c1-2-5(10(15)17-19)11(18)16-9-4-7(13)6(12)3-8(9)14/h3-5,19H,2H2,1H3,(H2,15,17)(H,16,18)
InChIKeyGXYOHJSVGNEQLP-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.82
Rot. Bonds4

About 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide

2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide (PubChem CID 55117974) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
PubChem CID55117974
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
SMILESCCC(C(=O)Nc1cc(F)c(F)cc1F)/C(N)=N/O
InChIInChI=1S/C11H12F3N3O2/c1-2-5(10(15)17-19)11(18)16-9-4-7(13)6(12)3-8(9)14/h3-5,19H,2H2,1H3,(H2,15,17)(H,16,18)
InChIKeyGXYOHJSVGNEQLP-UHFFFAOYSA-N
XLogP1.82
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926138
N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926222
N-(5-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926207
N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926139
N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925032
N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76924610
N-(2-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77034566
N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 102806891
(2S)-2-amino-N-(2,4,5-trifluorophenyl)propanamide
CID 62816267
2-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylbutanamide
CID 107589500
3-amino-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 62815213
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925914

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide (CID 55117974) is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide is CCC(C(=O)Nc1cc(F)c(F)cc1F)/C(N)=N/O.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is GXYOHJSVGNEQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-2-5(10(15)17-19)11(18)16-9-4-7(13)6(12)3-8(9)14/h3-5,19H,2H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 275.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 55117974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).