[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate

C16H18F3NO2 — CID 134942194

IUPAC[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESC=CCN1CCC[C@H](OC(=O)C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C16H18F3NO2/c1-2-10-20-11-6-9-13(22-15(21)16(17,18)19)14(20)12-7-4-3-5-8-12/h2-5,7-8,13-14H,1,6,9-11H2/t13-,14-/m0/s1
InChIKeyKCCZDRXDBZGTTO-KBPBESRZSA-N
MW313.32 g/mol
LogP3.48
Rot. Bonds4

About [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate

[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 134942194) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID134942194
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESC=CCN1CCC[C@H](OC(=O)C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C16H18F3NO2/c1-2-10-20-11-6-9-13(22-15(21)16(17,18)19)14(20)12-7-4-3-5-8-12/h2-5,7-8,13-14H,1,6,9-11H2/t13-,14-/m0/s1
InChIKeyKCCZDRXDBZGTTO-KBPBESRZSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate
CID 24988643
Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 3246748
(+)-cis-3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-1-(carbomethoxy)methyl-2-phenylpiperidine
CID 10624372
[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-acetic acid
CID 44307090
Ethyl 1-[3-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838149
Ethyl 1-[4-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838549
Methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate
CID 19379366
2-(Diphenylmethyl)-1-methylpiperidin-3-yl acetate--hydrogen chloride (1/1)
CID 209647
3-Piperidinol, 1-methyl-4-phenyl-, acetate (ester), hydrochloride, (Z)-
CID 3043897
3-Piperidinol, 1-methyl-4-phenyl-, acetate (ester), hydrochloride, (E)-
CID 3043901
3,4-Piperidinediol, 1,3-dimethyl-6-(2-fluorophenyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051064
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051066

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate (CID 134942194) is [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate is C=CCN1CCC[C@H](OC(=O)C(F)(F)F)[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is KCCZDRXDBZGTTO-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-2-10-20-11-6-9-13(22-15(21)16(17,18)19)14(20)12-7-4-3-5-8-12/h2-5,7-8,13-14H,1,6,9-11H2/t13-,14-/m0/s1.
What are the key properties of [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate?
[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 313.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134942194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).