3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile

C10H11FN2O — CID 55297807

IUPAC3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
SMILESCOc1cc(C(N)CC#N)ccc1F
InChIInChI=1S/C10H11FN2O/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3
InChIKeyCYAZFLBQRLRSTJ-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.75
Rot. Bonds3

About 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile

3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile (PubChem CID 55297807) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
PubChem CID55297807
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
SMILESCOc1cc(C(N)CC#N)ccc1F
InChIInChI=1S/C10H11FN2O/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3
InChIKeyCYAZFLBQRLRSTJ-UHFFFAOYSA-N
XLogP1.75
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
(1R)-1-(4-fluoro-3-methoxyphenyl)propane-1,3-diamine
CID 171205851
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(2R)-2-amino-2-(4-fluoro-3-methoxyphenyl)acetonitrile
CID 130723637
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171205855

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile?
The IUPAC name of 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile (CID 55297807) is 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile is COc1cc(C(N)CC#N)ccc1F.
What is the InChIKey of 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile?
The InChIKey is CYAZFLBQRLRSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3.
What are the key properties of 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile?
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile has a molecular weight of 194.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile is sourced from PubChem (CID 55297807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).