2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile

C12H15FN2O — CID 145467516

IUPAC2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile
SMILESCOC(c1ccc(CC#N)cc1)C(N)CF
InChIInChI=1S/C12H15FN2O/c1-16-12(11(15)8-13)10-4-2-9(3-5-10)6-7-14/h2-5,11-12H,6,8,15H2,1H3
InChIKeyAWMHVTZBUBMIRF-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile

2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile (PubChem CID 145467516) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile
PubChem CID145467516
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile
SMILESCOC(c1ccc(CC#N)cc1)C(N)CF
InChIInChI=1S/C12H15FN2O/c1-16-12(11(15)8-13)10-4-2-9(3-5-10)6-7-14/h2-5,11-12H,6,8,15H2,1H3
InChIKeyAWMHVTZBUBMIRF-UHFFFAOYSA-N
XLogP1.74
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.74
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
CID 409782
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 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile (CID 145467516) is 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile is COC(c1ccc(CC#N)cc1)C(N)CF.
What is the InChIKey of 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile?
The InChIKey is AWMHVTZBUBMIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-16-12(11(15)8-13)10-4-2-9(3-5-10)6-7-14/h2-5,11-12H,6,8,15H2,1H3.
What are the key properties of 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile?
2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile is sourced from PubChem (CID 145467516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).