(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine

C16H18F3NO2 — CID 23729624

IUPAC(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine
SMILESCC1(C)OC[C@H]([C@H](C#CC(F)(F)F)NCc2ccccc2)O1
InChIInChI=1S/C16H18F3NO2/c1-15(2)21-11-14(22-15)13(8-9-16(17,18)19)20-10-12-6-4-3-5-7-12/h3-7,13-14,20H,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyKRWXPSXPSZWDPV-UONOGXRCSA-N
MW313.32 g/mol
LogP2.86
Rot. Bonds4

About (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine

(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine (PubChem CID 23729624) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine
PubChem CID23729624
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine
SMILESCC1(C)OC[C@H]([C@H](C#CC(F)(F)F)NCc2ccccc2)O1
InChIInChI=1S/C16H18F3NO2/c1-15(2)21-11-14(22-15)13(8-9-16(17,18)19)20-10-12-6-4-3-5-7-12/h3-7,13-14,20H,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyKRWXPSXPSZWDPV-UONOGXRCSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7R,9S)-9-phenyl-7-(trifluoromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 12170411
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
(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-(1,3-dioxolan-4-yl)methylamine
CID 15331863
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
1-(3-fluorophenyl)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]ethanamine
CID 86782015
N-(2-fluoroethyl)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethanamine
CID 88277029
N-(2-fluoroethyl)-2-[3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethanamine
CID 88346230
(1S)-N-methyl-1-phenyl-2-[(3S)-3-(2-{2-[2-(trifluoromethoxy)ethoxy]ethoxyl}ethoxy)pyrrolidin-1-yl]ethanamine
CID 117806594

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine?
The IUPAC name of (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine (CID 23729624) is (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine.
What is the SMILES notation for (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine?
The canonical SMILES for (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine is CC1(C)OC[C@H]([C@H](C#CC(F)(F)F)NCc2ccccc2)O1.
What is the InChIKey of (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine?
The InChIKey is KRWXPSXPSZWDPV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-15(2)21-11-14(22-15)13(8-9-16(17,18)19)20-10-12-6-4-3-5-7-12/h3-7,13-14,20H,10-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine?
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine has a molecular weight of 313.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine is sourced from PubChem (CID 23729624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).