3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol

C8H10FNO2 — CID 131172415

IUPAC3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
SMILESN[C@@H](CF)c1cccc(O)c1O
InChIInChI=1S/C8H10FNO2/c9-4-6(10)5-2-1-3-7(11)8(5)12/h1-3,6,11-12H,4,10H2/t6-/m0/s1
InChIKeyPCZQQTLGAXKNOJ-LURJTMIESA-N
MW171.17 g/mol
LogP1.07
Rot. Bonds2

About 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol

3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol (PubChem CID 131172415) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
PubChem CID131172415
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
SMILESN[C@@H](CF)c1cccc(O)c1O
InChIInChI=1S/C8H10FNO2/c9-4-6(10)5-2-1-3-7(11)8(5)12/h1-3,6,11-12H,4,10H2/t6-/m0/s1
InChIKeyPCZQQTLGAXKNOJ-LURJTMIESA-N
XLogP1.07
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(1-amino-2-fluoroethyl)phenol
CID 83815442
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
CID 171220556
3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
CID 171220532
2-[(1R)-1-amino-2-fluoroethyl]-6-ethoxyphenol;hydrochloride
CID 171235629
2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171258866
3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride
CID 171239940
3-[(1R)-1-aminohexyl]benzene-1,2-diol
CID 171200995
3-[(1S)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171220529
3-[(1R)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171200994
3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
CID 130642432
2-[(1S)-1-amino-3-fluoropropyl]-6-chlorophenol
CID 131335401
2-[(1R)-1-amino-3,3-difluoropropyl]-6-bromophenol
CID 131326397

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol?
The IUPAC name of 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol (CID 131172415) is 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol is N[C@@H](CF)c1cccc(O)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol?
The InChIKey is PCZQQTLGAXKNOJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H10FNO2/c9-4-6(10)5-2-1-3-7(11)8(5)12/h1-3,6,11-12H,4,10H2/t6-/m0/s1.
What are the key properties of 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol?
3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol has a molecular weight of 171.17 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol is sourced from PubChem (CID 131172415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).