N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide

C12H15ClFN3O2 — CID 54992948

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
SMILESCCN(CC/C(N)=N/O)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFN3O2/c1-2-17(6-5-11(15)16-19)12(18)9-7-8(13)3-4-10(9)14/h3-4,7,19H,2,5-6H2,1H3,(H2,15,16)
InChIKeyQYMAQAYKCFWWSV-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.08
Rot. Bonds5

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide (PubChem CID 54992948) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
PubChem CID54992948
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
SMILESCCN(CC/C(N)=N/O)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFN3O2/c1-2-17(6-5-11(15)16-19)12(18)9-7-8(13)3-4-10(9)14/h3-4,7,19H,2,5-6H2,1H3,(H2,15,16)
InChIKeyQYMAQAYKCFWWSV-UHFFFAOYSA-N
XLogP2.08
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.08
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-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
CID 76911446
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
CID 54992466
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide
CID 102884787
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3,4-dichloro-N-ethylbenzamide
CID 54992752
N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
CID 76922764
N-(3-amino-3-sulfanylidenepropyl)-5-chloro-N-ethyl-2-hydroxybenzamide
CID 54988318
N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide
CID 76945669
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide
CID 54993141
5-chloro-N-(2-chloroethyl)-N-ethyl-2-hydroxybenzamide
CID 63394967
5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61145588
3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
CID 75516401
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82880057

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide (CID 54992948) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide is CCN(CC/C(N)=N/O)C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide?
The InChIKey is QYMAQAYKCFWWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-2-17(6-5-11(15)16-19)12(18)9-7-8(13)3-4-10(9)14/h3-4,7,19H,2,5-6H2,1H3,(H2,15,16).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide has a molecular weight of 287.72 g/mol, XLogP of 2.08, 5 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-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide is sourced from PubChem (CID 54992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).