4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile

C11H13FN2O — CID 90088105

IUPAC4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile
SMILESCO[C@H](c1ccc(C#N)cc1)[C@H](N)CF
InChIInChI=1S/C11H13FN2O/c1-15-11(10(14)6-12)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6,14H2,1H3/t10-,11-/m1/s1
InChIKeyIOTYEDKGXLRUKK-GHMZBOCLSA-N
MW208.24 g/mol
LogP1.54
Rot. Bonds4

About 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile

4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile (PubChem CID 90088105) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile
PubChem CID90088105
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile
SMILESCO[C@H](c1ccc(C#N)cc1)[C@H](N)CF
InChIInChI=1S/C11H13FN2O/c1-15-11(10(14)6-12)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6,14H2,1H3/t10-,11-/m1/s1
InChIKeyIOTYEDKGXLRUKK-GHMZBOCLSA-N
XLogP1.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phenethylamine, beta-methoxy-, hydrochloride
CID 3046412
2-Methoxy-2-phenylethan-1-amine
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1-(4-Fluorophenyl)-1-methoxypropan-2-amine--hydrogen chloride (1/1)
CID 3046421
2-(4-Fluorophenyl)-2-methoxyethan-1-amine--hydrogen chloride (1/1)
CID 3046413
1-(4-Methoxymethylphenyl)ethylamine
CID 591393
SK&F 41407
CID 198225
Benzeneethanamine, beta-methoxy-3-(trifluoromethyl)-, hydrochloride
CID 203805
Phenethylamine, N-(2-cyanoethyl)-beta-methoxy-alpha-methyl-m-trifluoromethyl-, hydrochloride
CID 3046425
2-(4-(Methoxymethyl)phenyl)ethan-1-amine
CID 21831817
4-(Morpholin-2-yl)benzonitrile hydrochloride
CID 77198223
2-Methoxy-2-[4-(trifluoromethyl)phenyl]ethan-1-amine
CID 53276180
1-(2-Fluorophenyl)-1-methoxypropan-2-amine hydrochloride
CID 71758067

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile?
The IUPAC name of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile (CID 90088105) is 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile.
What is the SMILES notation for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile?
The canonical SMILES for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile is CO[C@H](c1ccc(C#N)cc1)[C@H](N)CF.
What is the InChIKey of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile?
The InChIKey is IOTYEDKGXLRUKK-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-15-11(10(14)6-12)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6,14H2,1H3/t10-,11-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile?
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile has a molecular weight of 208.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile is sourced from PubChem (CID 90088105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).