1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone

C14H16F3NO3 — CID 60650760

IUPAC1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC(C(F)(F)F)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)10-2-1-5-18(7-10)8-13(21)9-3-4-11(19)12(20)6-9/h3-4,6,10,19-20H,1-2,5,7-8H2
InChIKeyQWVLSPKPKYLXQN-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.55
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone

1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 60650760) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID60650760
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC(C(F)(F)F)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)10-2-1-5-18(7-10)8-13(21)9-3-4-11(19)12(20)6-9/h3-4,6,10,19-20H,1-2,5,7-8H2
InChIKeyQWVLSPKPKYLXQN-UHFFFAOYSA-N
XLogP2.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219441
1-(2,4-dimethylphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650789
2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 62091109
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494
1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63608893
N,N-dimethyl-4-[[2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]benzamide
CID 27223796
N-(3,4-dichlorophenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 171691104
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
N-(5-chloro-2-fluorophenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 46801664
4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
CID 166176353

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 60650760) is 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CN1CCCC(C(F)(F)F)C1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is QWVLSPKPKYLXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)10-2-1-5-18(7-10)8-13(21)9-3-4-11(19)12(20)6-9/h3-4,6,10,19-20H,1-2,5,7-8H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 303.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 60650760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).