1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C11H12F3NO2 — CID 103213042

IUPAC1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESNc1ccc(C(=O)CCOCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)7-17-6-5-10(16)8-1-3-9(15)4-2-8/h1-4H,5-7,15H2
InChIKeyMXFYGIVPNJXNLN-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.42
Rot. Bonds5

About 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103213042) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103213042
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESNc1ccc(C(=O)CCOCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)7-17-6-5-10(16)8-1-3-9(15)4-2-8/h1-4H,5-7,15H2
InChIKeyMXFYGIVPNJXNLN-UHFFFAOYSA-N
XLogP2.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.42
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-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43793495
N-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]phenyl]acetamide
CID 103206455
1-(4-cyclobutylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146833
1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096171
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599
4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
CID 54961963
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
4-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 43365871
1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 115002899
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653
1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206792

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103213042) is 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is Nc1ccc(C(=O)CCOCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is MXFYGIVPNJXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)7-17-6-5-10(16)8-1-3-9(15)4-2-8/h1-4H,5-7,15H2.
What are the key properties of 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 247.22 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103213042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).