2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile

C12H15FN2O — CID 103930722

IUPAC2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
SMILESCC(N[C@@H](C)CO)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H15FN2O/c1-8(7-16)15-9(2)10-3-4-11(6-14)12(13)5-10/h3-5,8-9,15-16H,7H2,1-2H3/t8-,9?/m0/s1
InChIKeyCRWVFALTUWUQHR-IENPIDJESA-N
MW222.26 g/mol
LogP1.73
Rot. Bonds4

About 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile

2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile (PubChem CID 103930722) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
PubChem CID103930722
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
SMILESCC(N[C@@H](C)CO)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H15FN2O/c1-8(7-16)15-9(2)10-3-4-11(6-14)12(13)5-10/h3-5,8-9,15-16H,7H2,1-2H3/t8-,9?/m0/s1
InChIKeyCRWVFALTUWUQHR-IENPIDJESA-N
XLogP1.73
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3,4,5-trifluorophenyl)ethylamino]propan-1-ol
CID 115724755
2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile
CID 115914455
(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile
CID 115914520
(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]propan-1-ol
CID 93082546
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
CID 79145040
(2R)-2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]propan-1-ol
CID 93082510
2-[1-(4-bromo-3-fluorophenyl)ethylamino]propane-1,3-diol
CID 115733556
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile (CID 103930722) is 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile is CC(N[C@@H](C)CO)c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile?
The InChIKey is CRWVFALTUWUQHR-IENPIDJESA-N. The full InChI is InChI=1S/C12H15FN2O/c1-8(7-16)15-9(2)10-3-4-11(6-14)12(13)5-10/h3-5,8-9,15-16H,7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile?
2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 103930722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).