N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide

C11H13ClFN3O2 — CID 82880057

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide
SMILESCN(CC/C(N)=N/O)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFN3O2/c1-16(5-4-10(14)15-18)11(17)7-2-3-9(13)8(12)6-7/h2-3,6,18H,4-5H2,1H3,(H2,14,15)
InChIKeyLREVJWIWNXSRHK-UHFFFAOYSA-N
MW273.69 g/mol
LogP1.69
Rot. Bonds4

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide (PubChem CID 82880057) has the molecular formula C11H13ClFN3O2 and a molecular weight of 273.69 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide
PubChem CID82880057
Molecular FormulaC11H13ClFN3O2
Molecular Weight273.69 g/mol
Exact Mass273.07
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide
SMILESCN(CC/C(N)=N/O)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFN3O2/c1-16(5-4-10(14)15-18)11(17)7-2-3-9(13)8(12)6-7/h2-3,6,18H,4-5H2,1H3,(H2,14,15)
InChIKeyLREVJWIWNXSRHK-UHFFFAOYSA-N
XLogP1.69
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 51.69
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-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide
CID 6249988
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-chloro-3-fluoro-N-methylbenzamide
CID 107992430
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3,4-dichloro-N-ethylbenzamide
CID 54992752
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 114242832
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
CID 54992948
N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
CID 76911446
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
CID 82875675
N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82880142
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 63693090

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide (CID 82880057) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide is CN(CC/C(N)=N/O)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide?
The InChIKey is LREVJWIWNXSRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O2/c1-16(5-4-10(14)15-18)11(17)7-2-3-9(13)8(12)6-7/h2-3,6,18H,4-5H2,1H3,(H2,14,15).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide has a molecular weight of 273.69 g/mol, XLogP of 1.69, 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-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 82880057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).