2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone

C14H15F4NO — CID 58563975

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCCCN1
InChIInChI=1S/C14H15F4NO/c15-11-7-9(4-5-10(11)14(16,17)18)8-13(20)12-3-1-2-6-19-12/h4-5,7,12,19H,1-3,6,8H2/t12-/m0/s1
InChIKeyIPNPZZUFNWBQDS-LBPRGKRZSA-N
MW289.27 g/mol
LogP3.10
Rot. Bonds3

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone

2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone (PubChem CID 58563975) has the molecular formula C14H15F4NO and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone
PubChem CID58563975
Molecular FormulaC14H15F4NO
Molecular Weight289.27 g/mol
Exact Mass289.11
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCCCN1
InChIInChI=1S/C14H15F4NO/c15-11-7-9(4-5-10(11)14(16,17)18)8-13(20)12-3-1-2-6-19-12/h4-5,7,12,19H,1-3,6,8H2/t12-/m0/s1
InChIKeyIPNPZZUFNWBQDS-LBPRGKRZSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone (CID 58563975) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone is O=C(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCCCN1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone?
The InChIKey is IPNPZZUFNWBQDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15F4NO/c15-11-7-9(4-5-10(11)14(16,17)18)8-13(20)12-3-1-2-6-19-12/h4-5,7,12,19H,1-3,6,8H2/t12-/m0/s1.
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone has a molecular weight of 289.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone is sourced from PubChem (CID 58563975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).