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

C12H16FN3O2 — CID 62509807

IUPACN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide
SMILESCCC(NC(=O)c1cc(C)ccc1F)/C(N)=N/O
InChIInChI=1S/C12H16FN3O2/c1-3-10(11(14)16-18)15-12(17)8-6-7(2)4-5-9(8)13/h4-6,10,18H,3H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyCHELJSGVXJPGPD-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.39
Rot. Bonds4

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

N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide (PubChem CID 62509807) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide
PubChem CID62509807
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide
SMILESCCC(NC(=O)c1cc(C)ccc1F)/C(N)=N/O
InChIInChI=1S/C12H16FN3O2/c1-3-10(11(14)16-18)15-12(17)8-6-7(2)4-5-9(8)13/h4-6,10,18H,3H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyCHELJSGVXJPGPD-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-bromo-5-methylbenzamide
CID 81117216
N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide
CID 76986011
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
CID 107144143
2-fluoro-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 62513013
N-(3-ethylpentan-2-yl)-2-fluoro-5-methylbenzamide
CID 55260574
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 103919965
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dibromobenzamide
CID 114375216
2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
CID 103579381
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide
CID 79754946
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide?
The IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide (CID 62509807) is N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide is CCC(NC(=O)c1cc(C)ccc1F)/C(N)=N/O.
What is the InChIKey of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide?
The InChIKey is CHELJSGVXJPGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-3-10(11(14)16-18)15-12(17)8-6-7(2)4-5-9(8)13/h4-6,10,18H,3H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide?
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-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-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 62509807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).