3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one

C11H12F3NO2 — CID 116592903

IUPAC3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one
SMILESCC(N)(C(=O)Cc1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-10(15,11(12,13)14)9(17)6-7-3-2-4-8(16)5-7/h2-5,16H,6,15H2,1H3
InChIKeyPLYYXGKHTMTDPO-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.78
Rot. Bonds3

About 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one

3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one (PubChem CID 116592903) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one
PubChem CID116592903
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one
SMILESCC(N)(C(=O)Cc1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-10(15,11(12,13)14)9(17)6-7-3-2-4-8(16)5-7/h2-5,16H,6,15H2,1H3
InChIKeyPLYYXGKHTMTDPO-UHFFFAOYSA-N
XLogP1.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one?
The IUPAC name of 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one (CID 116592903) is 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one is CC(N)(C(=O)Cc1cccc(O)c1)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one?
The InChIKey is PLYYXGKHTMTDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-10(15,11(12,13)14)9(17)6-7-3-2-4-8(16)5-7/h2-5,16H,6,15H2,1H3.
What are the key properties of 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one?
3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one has a molecular weight of 247.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 116592903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).