N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide

C12H15BrFN3O2 — CID 107956485

IUPACN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1ccc(F)c(Br)c1)/C(N)=N/O
InChIInChI=1S/C12H15BrFN3O2/c1-7(11(15)16-19)6-17(2)12(18)8-3-4-10(14)9(13)5-8/h3-5,7,19H,6H2,1-2H3,(H2,15,16)
InChIKeyQKCZZYVLNBDMHB-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.04
Rot. Bonds4

About N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide

N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide (PubChem CID 107956485) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide
PubChem CID107956485
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC NameN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1ccc(F)c(Br)c1)/C(N)=N/O
InChIInChI=1S/C12H15BrFN3O2/c1-7(11(15)16-19)6-17(2)12(18)8-3-4-10(14)9(13)5-8/h3-5,7,19H,6H2,1-2H3,(H2,15,16)
InChIKeyQKCZZYVLNBDMHB-UHFFFAOYSA-N
XLogP2.04
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.04
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

methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 103707468
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide
CID 54991938
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,4-dihydroxy-N-methylbenzamide
CID 107728901
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-5-fluoro-N-methylbenzamide
CID 54991594
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-5-chloro-N-methylbenzamide
CID 107940523
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-bromo-N,5-dimethylbenzamide
CID 81118021
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-fluoro-N-methylbenzamide
CID 107951195
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-3-propan-2-yloxybenzamide
CID 76977902
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
CID 107951184
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N,5-dimethylpyridine-3-carboxamide
CID 77072776
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-bromo-N-methylfuran-3-carboxamide
CID 106855764

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide (CID 107956485) is N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide is CC(CN(C)C(=O)c1ccc(F)c(Br)c1)/C(N)=N/O.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide?
The InChIKey is QKCZZYVLNBDMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c1-7(11(15)16-19)6-17(2)12(18)8-3-4-10(14)9(13)5-8/h3-5,7,19H,6H2,1-2H3,(H2,15,16).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide?
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide has a molecular weight of 332.17 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 107956485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).