3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride

C9H9ClF2N2O — CID 171256065

IUPAC3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1c(F)ccc([C@@H](N)CF)c1O
InChIInChI=1S/C9H8F2N2O.ClH/c10-3-8(13)5-1-2-7(11)6(4-12)9(5)14;/h1-2,8,14H,3,13H2;1H/t8-;/m0./s1
InChIKeyYEAVNCCHMJKXID-QRPNPIFTSA-N
MW234.63 g/mol
LogP1.79
Rot. Bonds2

About 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride

3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride (PubChem CID 171256065) has the molecular formula C9H9ClF2N2O and a molecular weight of 234.63 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride
PubChem CID171256065
Molecular FormulaC9H9ClF2N2O
Molecular Weight234.63 g/mol
Exact Mass234.04
IUPAC Name3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1c(F)ccc([C@@H](N)CF)c1O
InChIInChI=1S/C9H8F2N2O.ClH/c10-3-8(13)5-1-2-7(11)6(4-12)9(5)14;/h1-2,8,14H,3,13H2;1H/t8-;/m0./s1
InChIKeyYEAVNCCHMJKXID-QRPNPIFTSA-N
XLogP1.79
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
CID 131525644
3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
CID 131623917
6-(1-amino-2-fluoroethyl)-3-fluoro-2-methylphenol
CID 130059268
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171256079
6-fluoro-2-hydroxy-3-methylbenzonitrile
CID 88974968
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
CID 131172415
3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254455
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride (CID 171256065) is 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1c(F)ccc([C@@H](N)CF)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride?
The InChIKey is YEAVNCCHMJKXID-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8F2N2O.ClH/c10-3-8(13)5-1-2-7(11)6(4-12)9(5)14;/h1-2,8,14H,3,13H2;1H/t8-;/m0./s1.
What are the key properties of 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride?
3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride has a molecular weight of 234.63 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171256065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).