N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide

C12H13ClFN3O2 — CID 81262533

IUPACN-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide
SMILESN/C(=N/O)C(NC(=O)c1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C12H13ClFN3O2/c13-8-3-1-2-7(9(8)14)12(18)16-10(6-4-5-6)11(15)17-19/h1-3,6,10,19H,4-5H2,(H2,15,17)(H,16,18)
InChIKeySNHFXPBTCAPVPE-UHFFFAOYSA-N
MW285.71 g/mol
LogP1.73
Rot. Bonds4

About N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide

N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide (PubChem CID 81262533) has the molecular formula C12H13ClFN3O2 and a molecular weight of 285.71 g/mol. Its IUPAC name is N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide
PubChem CID81262533
Molecular FormulaC12H13ClFN3O2
Molecular Weight285.71 g/mol
Exact Mass285.07
IUPAC NameN-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide
SMILESN/C(=N/O)C(NC(=O)c1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C12H13ClFN3O2/c13-8-3-1-2-7(9(8)14)12(18)16-10(6-4-5-6)11(15)17-19/h1-3,6,10,19H,4-5H2,(H2,15,17)(H,16,18)
InChIKeySNHFXPBTCAPVPE-UHFFFAOYSA-N
XLogP1.73
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 51.73
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-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)naphthalene-1-carboxamide
CID 77038961
N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-chloro-2-fluorobenzamide
CID 81262458
N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-2-chloro-5-hydroxybenzamide
CID 106502803
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2,4-dichlorobenzamide
CID 77038466
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide
CID 77039184
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methoxybenzamide
CID 77038556
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide
CID 77038559
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide
CID 77038955
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
CID 77039302
N-[(2R)-1-aminopropan-2-yl]-3-chloro-2-fluorobenzamide
CID 104877144
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide
CID 77064909
(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)urea
CID 77038333

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide?
The IUPAC name of N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide (CID 81262533) is N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide is N/C(=N/O)C(NC(=O)c1cccc(Cl)c1F)C1CC1.
What is the InChIKey of N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide?
The InChIKey is SNHFXPBTCAPVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2/c13-8-3-1-2-7(9(8)14)12(18)16-10(6-4-5-6)11(15)17-19/h1-3,6,10,19H,4-5H2,(H2,15,17)(H,16,18).
What are the key properties of N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide?
N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide has a molecular weight of 285.71 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 81262533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).