1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one

C11H12F3NO2 — CID 103213046

IUPAC1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESNc1ccc(C(=O)CCOCC(F)F)cc1F
InChIInChI=1S/C11H12F3NO2/c12-8-5-7(1-2-9(8)15)10(16)3-4-17-6-11(13)14/h1-2,5,11H,3-4,6,15H2
InChIKeyLHVPYZHGIQOISE-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.26
Rot. Bonds6

About 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one

1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103213046) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103213046
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESNc1ccc(C(=O)CCOCC(F)F)cc1F
InChIInChI=1S/C11H12F3NO2/c12-8-5-7(1-2-9(8)15)10(16)3-4-17-6-11(13)14/h1-2,5,11H,3-4,6,15H2
InChIKeyLHVPYZHGIQOISE-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
1-(4-chloro-2-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147105
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 103147048
1-(4-amino-3-fluorophenyl)-3-phenylpropan-1-one
CID 116547242
3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
CID 103147247
3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 103206670
3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
CID 103147225
1-(4-amino-3-fluorophenyl)hex-5-en-1-one
CID 116547272
1-(4-amino-3-fluorophenyl)-2-(4-hydroxyphenyl)ethanone
CID 116547280

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one (CID 103213046) is 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one is Nc1ccc(C(=O)CCOCC(F)F)cc1F.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is LHVPYZHGIQOISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-8-5-7(1-2-9(8)15)10(16)3-4-17-6-11(13)14/h1-2,5,11H,3-4,6,15H2.
What are the key properties of 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 247.22 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103213046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).