N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide

C12H12BrClF3NO2 — CID 66665576

IUPACN-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide
SMILESCC(Cl)C(=O)NC(CO)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C12H12BrClF3NO2/c1-6(14)10(20)18-12(5-19,11(16)17)8-4-7(13)2-3-9(8)15/h2-4,6,11,19H,5H2,1H3,(H,18,20)
InChIKeyVSXSAVYSGOLFSP-UHFFFAOYSA-N
MW374.58 g/mol
LogP2.78
Rot. Bonds5

About N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide

N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide (PubChem CID 66665576) 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-3-hydroxypropan-2-yl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide
PubChem CID66665576
Molecular FormulaC12H12BrClF3NO2
Molecular Weight374.58 g/mol
Exact Mass372.97
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide
SMILESCC(Cl)C(=O)NC(CO)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C12H12BrClF3NO2/c1-6(14)10(20)18-12(5-19,11(16)17)8-4-7(13)2-3-9(8)15/h2-4,6,11,19H,5H2,1H3,(H,18,20)
InChIKeyVSXSAVYSGOLFSP-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.78
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-3-hydroxypropan-2-yl]-2-chloropropanamide?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide (CID 66665576) is N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide is CC(Cl)C(=O)NC(CO)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide?
The InChIKey is VSXSAVYSGOLFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3NO2/c1-6(14)10(20)18-12(5-19,11(16)17)8-4-7(13)2-3-9(8)15/h2-4,6,11,19H,5H2,1H3,(H,18,20).
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide?
N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-chloropropanamide has a molecular weight of 374.58 g/mol, XLogP of 2.78, 5 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-3-hydroxypropan-2-yl]-2-chloropropanamide is sourced from PubChem (CID 66665576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).