(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile

C10H11FN2O — CID 131016140

IUPAC(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
SMILESCOc1ccc(F)cc1[C@@H](N)CC#N
InChIInChI=1S/C10H11FN2O/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1
InChIKeyQSEJSUVQTMKTAT-VIFPVBQESA-N
MW194.21 g/mol
LogP1.75
Rot. Bonds3

About (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile

(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile (PubChem CID 131016140) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
PubChem CID131016140
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
SMILESCOc1ccc(F)cc1[C@@H](N)CC#N
InChIInChI=1S/C10H11FN2O/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1
InChIKeyQSEJSUVQTMKTAT-VIFPVBQESA-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

Analyze (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205
(1S)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 171224945
(3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile
CID 130658086
1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 43122340
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205367
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224932
amino-(5-fluoro-2-methoxyphenyl)methanethiol
CID 116939436
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propanenitrile;hydrochloride
CID 162344714
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile (CID 131016140) is (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile is COc1ccc(F)cc1[C@@H](N)CC#N.
What is the InChIKey of (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile?
The InChIKey is QSEJSUVQTMKTAT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11FN2O/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile?
(3S)-3-amino-3-(5-fluoro-2-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 (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile is sourced from PubChem (CID 131016140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).