[(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate

C15H18F4NO2+ — CID 6986986

IUPAC[(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate
SMILESO=C(O[C@@H](C[NH+]1CCCCC1)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C15H17F4NO2/c16-12-6-4-5-11(9-12)14(21)22-13(15(17,18)19)10-20-7-2-1-3-8-20/h4-6,9,13H,1-3,7-8,10H2/p+1/t13-/m0/s1
InChIKeyHZFVPFTZMFBWJR-ZDUSSCGKSA-O
MW320.31 g/mol
LogP1.98
Rot. Bonds4

About [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate

[(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate (PubChem CID 6986986) has the molecular formula C15H18F4NO2+ and a molecular weight of 320.31 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate
PubChem CID6986986
Molecular FormulaC15H18F4NO2+
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name[(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate
SMILESO=C(O[C@@H](C[NH+]1CCCCC1)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C15H17F4NO2/c16-12-6-4-5-11(9-12)14(21)22-13(15(17,18)19)10-20-7-2-1-3-8-20/h4-6,9,13H,1-3,7-8,10H2/p+1/t13-/m0/s1
InChIKeyHZFVPFTZMFBWJR-ZDUSSCGKSA-O
XLogP1.98
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate
CID 6986991
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523873
methyl 3-fluorobenzoate
CID 521184
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate
CID 755779
2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate
CID 91712058
pentadecan-2-yl 3-fluorobenzoate
CID 579150
[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 26450714
3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid
CID 69410777
propan-2-yl 4-[(3-fluorobenzoyl)amino]benzoate
CID 2664505

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate (CID 6986986) is [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate is O=C(O[C@@H](C[NH+]1CCCCC1)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate?
The InChIKey is HZFVPFTZMFBWJR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H17F4NO2/c16-12-6-4-5-11(9-12)14(21)22-13(15(17,18)19)10-20-7-2-1-3-8-20/h4-6,9,13H,1-3,7-8,10H2/p+1/t13-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate?
[(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate has a molecular weight of 320.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 6986986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).