N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide

C12H12BrClFNO2 — CID 58563095

IUPACN-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
SMILESO=C(CCl)N[C@@]1(c2cc(Br)ccc2F)C[C@H]1CO
InChIInChI=1S/C12H12BrClFNO2/c13-8-1-2-10(15)9(3-8)12(4-7(12)6-17)16-11(18)5-14/h1-3,7,17H,4-6H2,(H,16,18)/t7-,12-/m0/s1
InChIKeyQBRUHOHLTQZZGJ-MADCSZMMSA-N
MW336.59 g/mol
LogP2.15
Rot. Bonds4

About N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide

N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide (PubChem CID 58563095) has the molecular formula C12H12BrClFNO2 and a molecular weight of 336.59 g/mol. Its IUPAC name is N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
PubChem CID58563095
Molecular FormulaC12H12BrClFNO2
Molecular Weight336.59 g/mol
Exact Mass334.97
IUPAC NameN-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
SMILESO=C(CCl)N[C@@]1(c2cc(Br)ccc2F)C[C@H]1CO
InChIInChI=1S/C12H12BrClFNO2/c13-8-1-2-10(15)9(3-8)12(4-7(12)6-17)16-11(18)5-14/h1-3,7,17H,4-6H2,(H,16,18)/t7-,12-/m0/s1
InChIKeyQBRUHOHLTQZZGJ-MADCSZMMSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.59
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide?
The IUPAC name of N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide (CID 58563095) is N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide.
What is the SMILES notation for N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide?
The canonical SMILES for N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide is O=C(CCl)N[C@@]1(c2cc(Br)ccc2F)C[C@H]1CO.
What is the InChIKey of N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide?
The InChIKey is QBRUHOHLTQZZGJ-MADCSZMMSA-N. The full InChI is InChI=1S/C12H12BrClFNO2/c13-8-1-2-10(15)9(3-8)12(4-7(12)6-17)16-11(18)5-14/h1-3,7,17H,4-6H2,(H,16,18)/t7-,12-/m0/s1.
What are the key properties of N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide?
N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide has a molecular weight of 336.59 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide is sourced from PubChem (CID 58563095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).