(2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride

C19H22ClF3N2O — CID 69240549

IUPAC(2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride
SMILESCl.NN1CCC[C@@H](Cc2cccc(OC(F)(F)F)c2)[C@H]1c1ccccc1
InChIInChI=1S/C19H21F3N2O.ClH/c20-19(21,22)25-17-10-4-6-14(13-17)12-16-9-5-11-24(23)18(16)15-7-2-1-3-8-15;/h1-4,6-8,10,13,16,18H,5,9,11-12,23H2;1H/t16-,18+;/m0./s1
InChIKeyJFQBBQHKUOMIMX-KUGOCAJQSA-N
MW386.85 g/mol
LogP4.88
Rot. Bonds4

About (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride

(2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride (PubChem CID 69240549) has the molecular formula C19H22ClF3N2O and a molecular weight of 386.85 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride
PubChem CID69240549
Molecular FormulaC19H22ClF3N2O
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC Name(2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride
SMILESCl.NN1CCC[C@@H](Cc2cccc(OC(F)(F)F)c2)[C@H]1c1ccccc1
InChIInChI=1S/C19H21F3N2O.ClH/c20-19(21,22)25-17-10-4-6-14(13-17)12-16-9-5-11-24(23)18(16)15-7-2-1-3-8-15;/h1-4,6-8,10,13,16,18H,5,9,11-12,23H2;1H/t16-,18+;/m0./s1
InChIKeyJFQBBQHKUOMIMX-KUGOCAJQSA-N
XLogP4.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-benzyl-2-phenylpiperidin-1-amine
CID 152692298
2-phenyl-3-[[5-propyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 67848360
(2S,3S)-2-phenyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-1-amine
CID 69239676
2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
CID 172722423
(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 70211297
(3S)-1-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 97110435
[2-[3-(trifluoromethoxy)phenyl]cycloheptyl]methanamine
CID 81010948
2-phenyl-1-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]ethanone
CID 42844188
(2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
CID 159014334
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 97160311
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
CID 157228178

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride (CID 69240549) is (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride is Cl.NN1CCC[C@@H](Cc2cccc(OC(F)(F)F)c2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride?
The InChIKey is JFQBBQHKUOMIMX-KUGOCAJQSA-N. The full InChI is InChI=1S/C19H21F3N2O.ClH/c20-19(21,22)25-17-10-4-6-14(13-17)12-16-9-5-11-24(23)18(16)15-7-2-1-3-8-15;/h1-4,6-8,10,13,16,18H,5,9,11-12,23H2;1H/t16-,18+;/m0./s1.
What are the key properties of (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride?
(2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride has a molecular weight of 386.85 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride is sourced from PubChem (CID 69240549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).