N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide

C12H16FN3O2 — CID 76986011

IUPACN-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide
SMILESCCC(NC(=O)c1cc(F)ccc1C)C(N)=NO
InChIInChI=1S/C12H16FN3O2/c1-3-10(11(14)16-18)15-12(17)9-6-8(13)5-4-7(9)2/h4-6,10,18H,3H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyAHAWCPRMJROLIO-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.39
Rot. Bonds4

About N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide

N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide (PubChem CID 76986011) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide
PubChem CID76986011
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide
SMILESCCC(NC(=O)c1cc(F)ccc1C)C(N)=NO
InChIInChI=1S/C12H16FN3O2/c1-3-10(11(14)16-18)15-12(17)9-6-8(13)5-4-7(9)2/h4-6,10,18H,3H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyAHAWCPRMJROLIO-UHFFFAOYSA-N
XLogP1.39
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.39
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

N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide
CID 62509807
(2R)-4-amino-2-[(5-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 94994061
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-bromo-5-methylbenzamide
CID 81117216
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dibromobenzamide
CID 114375216
N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide
CID 76985782
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 114021714
N-(1-aminopentan-2-yl)-5-fluoro-2-methylbenzamide
CID 65191269
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
N-(1-amino-4,4-dimethylpentan-3-yl)-5-fluoro-2-methylbenzamide
CID 106357210

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide (CID 76986011) is N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide is CCC(NC(=O)c1cc(F)ccc1C)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide?
The InChIKey is AHAWCPRMJROLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-3-10(11(14)16-18)15-12(17)9-6-8(13)5-4-7(9)2/h4-6,10,18H,3H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide?
N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide has a molecular weight of 253.28 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 76986011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).