2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one

C12H14F3NO2 — CID 59153422

IUPAC2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
SMILESNC(COC(F)F)C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C12H14F3NO2/c13-9-4-1-8(2-5-9)3-6-11(17)10(16)7-18-12(14)15/h1-2,4-5,10,12H,3,6-7,16H2
InChIKeyUNAAAFAGXQUGBL-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.89
Rot. Bonds7

About 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one

2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one (PubChem CID 59153422) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
PubChem CID59153422
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
SMILESNC(COC(F)F)C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C12H14F3NO2/c13-9-4-1-8(2-5-9)3-6-11(17)10(16)7-18-12(14)15/h1-2,4-5,10,12H,3,6-7,16H2
InChIKeyUNAAAFAGXQUGBL-UHFFFAOYSA-N
XLogP1.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one?
The IUPAC name of 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one (CID 59153422) is 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one.
What is the SMILES notation for 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one?
The canonical SMILES for 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one is NC(COC(F)F)C(=O)CCc1ccc(F)cc1.
What is the InChIKey of 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one?
The InChIKey is UNAAAFAGXQUGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-9-4-1-8(2-5-9)3-6-11(17)10(16)7-18-12(14)15/h1-2,4-5,10,12H,3,6-7,16H2.
What are the key properties of 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one?
2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one has a molecular weight of 261.24 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one is sourced from PubChem (CID 59153422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).