(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine

C17H22F3NO2 — CID 11616876

IUPAC(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
SMILESC=C[C@@H]([C@@H](NCc1ccccc1)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C17H22F3NO2/c1-4-13(17(18,19)20)15(14-11-22-16(2,3)23-14)21-10-12-8-6-5-7-9-12/h4-9,13-15,21H,1,10-11H2,2-3H3/t13-,14+,15+/m0/s1
InChIKeyJQYLLUXWDFVPEK-RRFJBIMHSA-N
MW329.36 g/mol
LogP3.66
Rot. Bonds6

About (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine

(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine (PubChem CID 11616876) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
PubChem CID11616876
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
SMILESC=C[C@@H]([C@@H](NCc1ccccc1)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C17H22F3NO2/c1-4-13(17(18,19)20)15(14-11-22-16(2,3)23-14)21-10-12-8-6-5-7-9-12/h4-9,13-15,21H,1,10-11H2,2-3H3/t13-,14+,15+/m0/s1
InChIKeyJQYLLUXWDFVPEK-RRFJBIMHSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(trifluoromethyl)oxolan-3-amine
CID 75480518
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine
CID 75399543
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 75445606
(7R,9S)-9-phenyl-7-(trifluoromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 12170411
(7R,9S)-9-(4-fluorophenyl)-7-(trifluoromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 12170412
N-benzyl-5,5-dimethyloxolan-3-amine
CID 122163726
N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol
CID 134931243
(2S)-1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
CID 135011393
1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
CID 135011394
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine?
The IUPAC name of (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine (CID 11616876) is (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine.
What is the SMILES notation for (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine?
The canonical SMILES for (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine is C=C[C@@H]([C@@H](NCc1ccccc1)[C@H]1COC(C)(C)O1)C(F)(F)F.
What is the InChIKey of (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine?
The InChIKey is JQYLLUXWDFVPEK-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-4-13(17(18,19)20)15(14-11-22-16(2,3)23-14)21-10-12-8-6-5-7-9-12/h4-9,13-15,21H,1,10-11H2,2-3H3/t13-,14+,15+/m0/s1.
What are the key properties of (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine?
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine has a molecular weight of 329.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine is sourced from PubChem (CID 11616876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).