1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one

C12H14F3NO2 — CID 174907248

IUPAC1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one
SMILESCNC(c1ccc(O)cc1)C(C)C(=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-7(11(18)12(13,14)15)10(16-2)8-3-5-9(17)6-4-8/h3-7,10,16-17H,1-2H3
InChIKeyHVFYBCXKERXWQQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.42
Rot. Bonds4

About 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one

1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one (PubChem CID 174907248) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one
PubChem CID174907248
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one
SMILESCNC(c1ccc(O)cc1)C(C)C(=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-7(11(18)12(13,14)15)10(16-2)8-3-5-9(17)6-4-8/h3-7,10,16-17H,1-2H3
InChIKeyHVFYBCXKERXWQQ-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
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2,2,2-trifluoro-N'-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]acetohydrazide
CID 57010622
4-propan-2-ylphenol;trifluoromethanesulfonate
CID 91607276
4-[(1R)-1-fluoroethyl]phenol
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CID 62393477
[(1R)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69395015
[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69394441
N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
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4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
CID 174824648
CID 174824648
(2S)-2-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 86330548

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one (CID 174907248) is 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one is CNC(c1ccc(O)cc1)C(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one?
The InChIKey is HVFYBCXKERXWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-7(11(18)12(13,14)15)10(16-2)8-3-5-9(17)6-4-8/h3-7,10,16-17H,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one?
1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one has a molecular weight of 261.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-hydroxyphenyl)-3-methyl-4-(methylamino)butan-2-one is sourced from PubChem (CID 174907248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).