3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride

C9H9BrClFN2O — CID 171254455

IUPAC3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(Br)c(O)c([C@@H](N)CF)c1
InChIInChI=1S/C9H8BrFN2O.ClH/c10-7-2-5(4-12)1-6(9(7)14)8(13)3-11;/h1-2,8,14H,3,13H2;1H/t8-;/m0./s1
InChIKeyOVNCOHFLIKTSOD-QRPNPIFTSA-N
MW295.54 g/mol
LogP2.42
Rot. Bonds2

About 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride

3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171254455) has the molecular formula C9H9BrClFN2O and a molecular weight of 295.54 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
PubChem CID171254455
Molecular FormulaC9H9BrClFN2O
Molecular Weight295.54 g/mol
Exact Mass293.96
IUPAC Name3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(Br)c(O)c([C@@H](N)CF)c1
InChIInChI=1S/C9H8BrFN2O.ClH/c10-7-2-5(4-12)1-6(9(7)14)8(13)3-11;/h1-2,8,14H,3,13H2;1H/t8-;/m0./s1
InChIKeyOVNCOHFLIKTSOD-QRPNPIFTSA-N
XLogP2.42
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.54
LogP ≤ 52.42
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-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254443
methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
CID 171257790
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253706
3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777
3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254468
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-[(1R)-1-amino-2-fluoroethyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253267

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride (CID 171254455) is 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1cc(Br)c(O)c([C@@H](N)CF)c1.
What is the InChIKey of 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is OVNCOHFLIKTSOD-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8BrFN2O.ClH/c10-7-2-5(4-12)1-6(9(7)14)8(13)3-11;/h1-2,8,14H,3,13H2;1H/t8-;/m0./s1.
What are the key properties of 3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 295.54 g/mol, XLogP of 2.42, 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]-5-bromo-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).