2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile

C10H11FN2O2 — CID 131455421

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@H](N)CF)c1O
InChIInChI=1S/C10H11FN2O2/c1-15-8-3-2-6(5-12)9(10(8)14)7(13)4-11/h2-3,7,14H,4,13H2,1H3/t7-/m1/s1
InChIKeyZRKYCDOHWLXSSP-SSDOTTSWSA-N
MW210.21 g/mol
LogP1.24
Rot. Bonds3

About 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile

2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile (PubChem CID 131455421) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
PubChem CID131455421
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@H](N)CF)c1O
InChIInChI=1S/C10H11FN2O2/c1-15-8-3-2-6(5-12)9(10(8)14)7(13)4-11/h2-3,7,14H,4,13H2,1H3/t7-/m1/s1
InChIKeyZRKYCDOHWLXSSP-SSDOTTSWSA-N
XLogP1.24
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255019
2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255036
methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
CID 171258349
ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171258396
2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255026
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255034
2-[(1S)-1,2-diaminoethyl]-3,6-dimethoxyphenol
CID 66516800
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
4-[(1S)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171202373
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile
CID 176569759

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile (CID 131455421) is 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile is COc1ccc(C#N)c([C@H](N)CF)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile?
The InChIKey is ZRKYCDOHWLXSSP-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-15-8-3-2-6(5-12)9(10(8)14)7(13)4-11/h2-3,7,14H,4,13H2,1H3/t7-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile?
2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile has a molecular weight of 210.21 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile is sourced from PubChem (CID 131455421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).