2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one

C11H12F3NO — CID 84694342

IUPAC2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one
SMILESCC(N)C(=O)c1cc(C(C)(F)F)ccc1F
InChIInChI=1S/C11H12F3NO/c1-6(15)10(16)8-5-7(11(2,13)14)3-4-9(8)12/h3-6H,15H2,1-2H3
InChIKeyYXLZOERBHDJODL-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.47
Rot. Bonds3

About 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one

2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one (PubChem CID 84694342) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one
PubChem CID84694342
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one
SMILESCC(N)C(=O)c1cc(C(C)(F)F)ccc1F
InChIInChI=1S/C11H12F3NO/c1-6(15)10(16)8-5-7(11(2,13)14)3-4-9(8)12/h3-6H,15H2,1-2H3
InChIKeyYXLZOERBHDJODL-UHFFFAOYSA-N
XLogP2.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate
CID 117404212
1-[5-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
CID 84671373
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518
2-amino-1-(4-tert-butyl-2-methylphenyl)propan-1-one
CID 82493916
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
CID 131609611
2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 117339801
2-amino-1-(2,5-difluoro-4-pyridinyl)propan-1-one
CID 84660437
1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
2-amino-1-(3-bromo-4-fluoro-2-methylphenyl)propan-1-one
CID 84806362
2-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-amine
CID 117309170

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one?
The IUPAC name of 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one (CID 84694342) is 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one.
What is the SMILES notation for 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one?
The canonical SMILES for 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one is CC(N)C(=O)c1cc(C(C)(F)F)ccc1F.
What is the InChIKey of 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one?
The InChIKey is YXLZOERBHDJODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-6(15)10(16)8-5-7(11(2,13)14)3-4-9(8)12/h3-6H,15H2,1-2H3.
What are the key properties of 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one?
2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one has a molecular weight of 231.22 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one is sourced from PubChem (CID 84694342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).