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

C12H12BrClFNO2 — CID 76831232

IUPACN-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
SMILESO=C(CCl)NC1(c2cc(Br)ccc2F)CC1CO
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)
InChIKeyQBRUHOHLTQZZGJ-UHFFFAOYSA-N
MW336.59 g/mol
LogP2.15
Rot. Bonds4

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

N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide (PubChem CID 76831232) has the molecular formula C12H12BrClFNO2 and a molecular weight of 336.59 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
PubChem CID76831232
Molecular FormulaC12H12BrClFNO2
Molecular Weight336.59 g/mol
Exact Mass334.97
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
SMILESO=C(CCl)NC1(c2cc(Br)ccc2F)CC1CO
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)
InChIKeyQBRUHOHLTQZZGJ-UHFFFAOYSA-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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Related Compounds

(RS)-N-[1-(5-bromo-2-fluoro-phenyl)-2-hydroxy-1-methyl-ethyl]-2-chloro-acetamide
CID 58155286
(RS)-N-[1-(5-bromo-2-fluoro-phenyl)-1-cyclopropyl-2-hydroxy-ethyl]-2-chloro-acetamide
CID 58155316
[(1R,2S)-2-amino-2-(5-bromo-2-fluorophenyl)cyclopropyl]methanol
CID 58562957
N-[(S)-1-(5-bromo-2-fluoro-phenyl)-3-hydroxy-1,3-dimethyl-butyl]-2-chloro-acetamide
CID 58563043
N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
CID 58563095
N-[1-(5-Bromo-2-fluoro-phenyl)-2,2-difluoro-1-hydroxymethyl-ethyl]-2-chloropropionamide
CID 66665576
N-[1-(5-bromo-2-fluoro-phenyl)-1-difluoromethyl-3-hydroxy-propyl]-2-chloro-acetamide
CID 66665589
N-[1-(5-Bromo-2-fluoro-phenyl)-2-hydroxy-1-hydroxymethyl-ethyl]-2-chloro-acetamide
CID 66665606
N-[1-(3-Bromo-phenyl)-2,2-difluoro-1-hydroxymethyl-ethyl]-2-chloro-acetamide
CID 66665688
N-(2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl)-2-chloroacetamide
CID 66665738
N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloroacetamide
CID 66665777
(S)-(-)-N-[1-(5-bromo-2-fluoro-phenyl)-2-hydroxy-1-methyl-ethyl]-2-chloro-acetamide
CID 66931475

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide (CID 76831232) is N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide is O=C(CCl)NC1(c2cc(Br)ccc2F)CC1CO.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide?
The InChIKey is QBRUHOHLTQZZGJ-UHFFFAOYSA-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).
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide?
N-[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-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide is sourced from PubChem (CID 76831232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).