N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide

C12H12BrClF3NO2 — CID 66665589

IUPACN-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
SMILESO=C(CCl)NC(CCO)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C12H12BrClF3NO2/c13-7-1-2-9(15)8(5-7)12(3-4-19,11(16)17)18-10(20)6-14/h1-2,5,11,19H,3-4,6H2,(H,18,20)
InChIKeyJVKVWIGWPRUCHR-UHFFFAOYSA-N
MW374.58 g/mol
LogP2.79
Rot. Bonds6

About N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide

N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide (PubChem CID 66665589) has the molecular formula C12H12BrClF3NO2 and a molecular weight of 374.58 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
PubChem CID66665589
Molecular FormulaC12H12BrClF3NO2
Molecular Weight374.58 g/mol
Exact Mass372.97
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
SMILESO=C(CCl)NC(CCO)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C12H12BrClF3NO2/c13-7-1-2-9(15)8(5-7)12(3-4-19,11(16)17)18-10(20)6-14/h1-2,5,11,19H,3-4,6H2,(H,18,20)
InChIKeyJVKVWIGWPRUCHR-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.79
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-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide (CID 66665589) is N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide is O=C(CCl)NC(CCO)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide?
The InChIKey is JVKVWIGWPRUCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3NO2/c13-7-1-2-9(15)8(5-7)12(3-4-19,11(16)17)18-10(20)6-14/h1-2,5,11,19H,3-4,6H2,(H,18,20).
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide?
N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide has a molecular weight of 374.58 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide is sourced from PubChem (CID 66665589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).