3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one

C12H14F3NO2 — CID 70634334

IUPAC3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one
SMILESCC(=O)C(O)CN(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H14F3NO2/c1-9(17)11(18)7-16(8-12(13,14)15)10-5-3-2-4-6-10/h2-6,11,18H,7-8H2,1H3
InChIKeyUSEDLAUWBTYDHD-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.01
Rot. Bonds5

About 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one

3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one (PubChem CID 70634334) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one
PubChem CID70634334
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one
SMILESCC(=O)C(O)CN(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H14F3NO2/c1-9(17)11(18)7-16(8-12(13,14)15)10-5-3-2-4-6-10/h2-6,11,18H,7-8H2,1H3
InChIKeyUSEDLAUWBTYDHD-UHFFFAOYSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one?
The IUPAC name of 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one (CID 70634334) is 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one.
What is the SMILES notation for 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one?
The canonical SMILES for 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one is CC(=O)C(O)CN(CC(F)(F)F)c1ccccc1.
What is the InChIKey of 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one?
The InChIKey is USEDLAUWBTYDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-9(17)11(18)7-16(8-12(13,14)15)10-5-3-2-4-6-10/h2-6,11,18H,7-8H2,1H3.
What are the key properties of 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one?
3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one has a molecular weight of 261.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[N-(2,2,2-trifluoroethyl)anilino]butan-2-one is sourced from PubChem (CID 70634334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).