2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone

C14H15F4NO2 — CID 59178577

IUPAC2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(N1CC[C@H](c2cccc(F)c2)[C@@H](CO)C1)C(F)(F)F
InChIInChI=1S/C14H15F4NO2/c15-11-3-1-2-9(6-11)12-4-5-19(7-10(12)8-20)13(21)14(16,17)18/h1-3,6,10,12,20H,4-5,7-8H2/t10-,12-/m1/s1
InChIKeyNUDXRYFSMLCHIZ-ZYHUDNBSSA-N
MW305.27 g/mol
LogP2.31
Rot. Bonds2

About 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 59178577) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID59178577
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(N1CC[C@H](c2cccc(F)c2)[C@@H](CO)C1)C(F)(F)F
InChIInChI=1S/C14H15F4NO2/c15-11-3-1-2-9(6-11)12-4-5-19(7-10(12)8-20)13(21)14(16,17)18/h1-3,6,10,12,20H,4-5,7-8H2/t10-,12-/m1/s1
InChIKeyNUDXRYFSMLCHIZ-ZYHUDNBSSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 59178577) is 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(N1CC[C@H](c2cccc(F)c2)[C@@H](CO)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is NUDXRYFSMLCHIZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H15F4NO2/c15-11-3-1-2-9(6-11)12-4-5-19(7-10(12)8-20)13(21)14(16,17)18/h1-3,6,10,12,20H,4-5,7-8H2/t10-,12-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 305.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 59178577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).