N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide

C12H16FN3O2 — CID 77044558

IUPACN-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(N)=NO)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H16FN3O2/c1-8(2)16(7-11(14)15-18)12(17)9-3-5-10(13)6-4-9/h3-6,8,18H,7H2,1-2H3,(H2,14,15)
InChIKeyXLSUOYSKTDPWNV-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.42
Rot. Bonds4

About N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide

N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 77044558) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide
PubChem CID77044558
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(N)=NO)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H16FN3O2/c1-8(2)16(7-11(14)15-18)12(17)9-3-5-10(13)6-4-9/h3-6,8,18H,7H2,1-2H3,(H2,14,15)
InChIKeyXLSUOYSKTDPWNV-UHFFFAOYSA-N
XLogP1.42
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
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

N-(2-amino-2-hydroxyiminoethyl)-2,4,6-trifluoro-N-propan-2-ylbenzamide
CID 77056038
ethyl 2-[(4-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55024464
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-propan-2-ylpyridazine-4-carboxamide
CID 104672040
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide
CID 81307916
N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
CID 79731686
N-(2-amino-2-hydroxyiminoethyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 77044882
2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 77044595
N-(3-amino-3-hydroxyiminopropyl)-4-fluoro-N-(2-methylpropyl)benzamide
CID 76917276
N-(2-amino-2-hydroxyiminoethyl)-2,6-dimethyl-N-propan-2-ylpyridine-3-carboxamide
CID 77044978
N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
CID 76911411
N-(2-amino-2-hydroxyiminoethyl)-2-(2-fluorophenyl)-N-propan-2-ylacetamide
CID 77044509
N-(2-amino-2-hydroxyiminoethyl)-3-chloro-N-propan-2-ylpyridine-4-carboxamide
CID 77135187

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide (CID 77044558) is N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide is CC(C)N(CC(N)=NO)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is XLSUOYSKTDPWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8(2)16(7-11(14)15-18)12(17)9-3-5-10(13)6-4-9/h3-6,8,18H,7H2,1-2H3,(H2,14,15).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide?
N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 253.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 77044558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).