2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile

C11H13FN2 — CID 56595279

IUPAC2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile
SMILESCN(CC#N)C([18F])Cc1ccccc1
InChIInChI=1S/C11H13FN2/c1-14(8-7-13)11(12)9-10-5-3-2-4-6-10/h2-6,11H,8-9H2,1H3/i12-1
InChIKeySCOYMCUKWYGKCU-DWSYCVKZSA-N
MW191.24 g/mol
LogP1.98
Rot. Bonds4

About 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile

2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile (PubChem CID 56595279) has the molecular formula C11H13FN2 and a molecular weight of 191.24 g/mol. Its IUPAC name is 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile
PubChem CID56595279
Molecular FormulaC11H13FN2
Molecular Weight191.24 g/mol
Exact Mass191.11
IUPAC Name2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile
SMILESCN(CC#N)C([18F])Cc1ccccc1
InChIInChI=1S/C11H13FN2/c1-14(8-7-13)11(12)9-10-5-3-2-4-6-10/h2-6,11H,8-9H2,1H3/i12-1
InChIKeySCOYMCUKWYGKCU-DWSYCVKZSA-N
XLogP1.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile
CID 56595273
2-[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 94600297
2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 51075291
2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile
CID 11299023
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
4-benzyl-5-methylhexanenitrile
CID 67965044
2-[2-phenylethyl(propyl)amino]acetonitrile
CID 55206924
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
2-[ethyl(2-phenylethyl)amino]acetonitrile
CID 60970456
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
(2S,3R)-2-[benzyl(methyl)amino]-3-phenylpentanedinitrile
CID 101450206

Frequently Asked Questions

What is the IUPAC name of 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile?
The IUPAC name of 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile (CID 56595279) is 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile.
What is the SMILES notation for 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile?
The canonical SMILES for 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile is CN(CC#N)C([18F])Cc1ccccc1.
What is the InChIKey of 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile?
The InChIKey is SCOYMCUKWYGKCU-DWSYCVKZSA-N. The full InChI is InChI=1S/C11H13FN2/c1-14(8-7-13)11(12)9-10-5-3-2-4-6-10/h2-6,11H,8-9H2,1H3/i12-1.
What are the key properties of 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile?
2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile has a molecular weight of 191.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile is sourced from PubChem (CID 56595279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).