2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile

C13H17FN2 — CID 97334665

IUPAC2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile
SMILESCC(C)(C)[C@H](NCC#N)c1cccc(F)c1
InChIInChI=1S/C13H17FN2/c1-13(2,3)12(16-8-7-15)10-5-4-6-11(14)9-10/h4-6,9,12,16H,8H2,1-3H3/t12-/m1/s1
InChIKeyQZLGCILSWQPETP-GFCCVEGCSA-N
MW220.29 g/mol
LogP3.03
Rot. Bonds3

About 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile

2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile (PubChem CID 97334665) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile
PubChem CID97334665
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile
SMILESCC(C)(C)[C@H](NCC#N)c1cccc(F)c1
InChIInChI=1S/C13H17FN2/c1-13(2,3)12(16-8-7-15)10-5-4-6-11(14)9-10/h4-6,9,12,16H,8H2,1-3H3/t12-/m1/s1
InChIKeyQZLGCILSWQPETP-GFCCVEGCSA-N
XLogP3.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]pyridazine-3-carbonitrile
CID 133419393
5-[[1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]pyrazine-2-carbonitrile
CID 133486030
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
1-(3-fluorophenyl)-2-methoxy-N,2-dimethylbutan-1-amine
CID 116757755
3-[1-(3-fluorophenyl)propylamino]propanenitrile
CID 114871129
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
2-ethyl-1-(3-fluorophenyl)-2-methoxy-N-propylbutan-1-amine
CID 116761475
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
CID 81365817
2-(3-fluorophenyl)-2-hydroxyacetonitrile
CID 18364031
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
[2-chloro-2,2-difluoro-1-(3-fluorophenyl)ethyl]hydrazine
CID 105265494

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile?
The IUPAC name of 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile (CID 97334665) is 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile.
What is the SMILES notation for 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile?
The canonical SMILES for 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile is CC(C)(C)[C@H](NCC#N)c1cccc(F)c1.
What is the InChIKey of 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile?
The InChIKey is QZLGCILSWQPETP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17FN2/c1-13(2,3)12(16-8-7-15)10-5-4-6-11(14)9-10/h4-6,9,12,16H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile?
2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile has a molecular weight of 220.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile is sourced from PubChem (CID 97334665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).