N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide

C12H15ClFN3O2 — CID 81262458

IUPACN-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1cccc(Cl)c1F)/C(N)=N/O
InChIInChI=1S/C12H15ClFN3O2/c1-6(2)10(11(15)17-19)16-12(18)7-4-3-5-8(13)9(7)14/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18)
InChIKeyNHMKMOGLFWOBKS-UHFFFAOYSA-N
MW287.72 g/mol
LogP1.98
Rot. Bonds4

About N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide

N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide (PubChem CID 81262458) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide
PubChem CID81262458
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC NameN-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1cccc(Cl)c1F)/C(N)=N/O
InChIInChI=1S/C12H15ClFN3O2/c1-6(2)10(11(15)17-19)16-12(18)7-4-3-5-8(13)9(7)14/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18)
InChIKeyNHMKMOGLFWOBKS-UHFFFAOYSA-N
XLogP1.98
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.98
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-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide
CID 81262533
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-chloropyridine-4-carboxamide
CID 77135153
N-[(2R)-1-aminopropan-2-yl]-3-chloro-2-fluorobenzamide
CID 104877144
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106354949
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381
N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-bromo-4-chlorobenzamide
CID 107992517
N-(1-amino-3-methoxy-1-oxopropan-2-yl)-3-chloro-2-fluorobenzamide
CID 75391958
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-bromo-2-hydroxybenzamide
CID 77038937
(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 1248820
3-chloro-2-fluoro-N-[2-methyl-3-(methylamino)propyl]benzamide
CID 113282528
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide
CID 79206171

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide?
The IUPAC name of N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide (CID 81262458) is N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide is CC(C)C(NC(=O)c1cccc(Cl)c1F)/C(N)=N/O.
What is the InChIKey of N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide?
The InChIKey is NHMKMOGLFWOBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-6(2)10(11(15)17-19)16-12(18)7-4-3-5-8(13)9(7)14/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide?
N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide has a molecular weight of 287.72 g/mol, XLogP of 1.98, 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-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 81262458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).