2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile

C12H15FN2 — CID 56595273

IUPAC2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile
SMILESCN(CC#N)[C@H](CF)Cc1ccccc1
InChIInChI=1S/C12H15FN2/c1-15(8-7-14)12(10-13)9-11-5-3-2-4-6-11/h2-6,12H,8-10H2,1H3/t12-/m0/s1
InChIKeyAXHOLFIQRUOOLH-LBPRGKRZSA-N
MW206.26 g/mol
LogP2.02
Rot. Bonds5

About 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile

2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile (PubChem CID 56595273) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile
PubChem CID56595273
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile
SMILESCN(CC#N)[C@H](CF)Cc1ccccc1
InChIInChI=1S/C12H15FN2/c1-15(8-7-14)12(10-13)9-11-5-3-2-4-6-11/h2-6,12H,8-10H2,1H3/t12-/m0/s1
InChIKeyAXHOLFIQRUOOLH-LBPRGKRZSA-N
XLogP2.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile
CID 56595279
1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine
CID 57334118
2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 51075291
2-[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 94600297
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile
CID 11299023
[2-[methyl(sulfamoyl)amino]-3-phenylpropyl]benzene
CID 155181880
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
4-benzyl-5-methylhexanenitrile
CID 67965044
2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
CID 11550414

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile (CID 56595273) is 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile is CN(CC#N)[C@H](CF)Cc1ccccc1.
What is the InChIKey of 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile?
The InChIKey is AXHOLFIQRUOOLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15FN2/c1-15(8-7-14)12(10-13)9-11-5-3-2-4-6-11/h2-6,12H,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile?
2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile has a molecular weight of 206.26 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile is sourced from PubChem (CID 56595273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).