(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide

C13H16FNO — CID 88559784

IUPAC(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide
SMILESC#CC[N+](C)([O-])[C@H](CF)Cc1ccccc1
InChIInChI=1S/C13H16FNO/c1-3-9-15(2,16)13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-,15?/m0/s1
InChIKeyGROIWGGLFLVEAS-CFMCSPIPSA-N
MW221.28 g/mol
LogP2.14
Rot. Bonds5

About (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide

(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide (PubChem CID 88559784) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide.

Molecular Properties

Compound Name(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide
PubChem CID88559784
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide
SMILESC#CC[N+](C)([O-])[C@H](CF)Cc1ccccc1
InChIInChI=1S/C13H16FNO/c1-3-9-15(2,16)13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-,15?/m0/s1
InChIKeyGROIWGGLFLVEAS-CFMCSPIPSA-N
XLogP2.14
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride
CID 139024345
(1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium
CID 154502644
1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine
CID 57334118
methyl-[(2R)-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 25058167
N-(1-fluoro-2-phenylethyl)pent-4-yn-2-amine
CID 59481139
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
N-(1,3-diphenylpropan-2-yl)pent-4-yn-2-amine
CID 104716082
2-bromo-3-phenylpropanal;ethane
CID 90858202
[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene
CID 102142302
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
ethane;2-methylpropylbenzene
CID 162200929

Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide?
The IUPAC name of (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide (CID 88559784) is (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide.
What is the SMILES notation for (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide?
The canonical SMILES for (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide is C#CC[N+](C)([O-])[C@H](CF)Cc1ccccc1.
What is the InChIKey of (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide?
The InChIKey is GROIWGGLFLVEAS-CFMCSPIPSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-9-15(2,16)13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-,15?/m0/s1.
What are the key properties of (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide?
(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide has a molecular weight of 221.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide is sourced from PubChem (CID 88559784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).