4-(1-amino-2-fluoroethyl)benzene-1,3-diol

C8H10FNO2 — CID 130061010

IUPAC4-(1-amino-2-fluoroethyl)benzene-1,3-diol
SMILESNC(CF)c1ccc(O)cc1O
InChIInChI=1S/C8H10FNO2/c9-4-7(10)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2
InChIKeyASBJLAUHPDYDBM-UHFFFAOYSA-N
MW171.17 g/mol
LogP1.07
Rot. Bonds2

About 4-(1-amino-2-fluoroethyl)benzene-1,3-diol

4-(1-amino-2-fluoroethyl)benzene-1,3-diol (PubChem CID 130061010) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 4-(1-amino-2-fluoroethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(1-amino-2-fluoroethyl)benzene-1,3-diol
PubChem CID130061010
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name4-(1-amino-2-fluoroethyl)benzene-1,3-diol
SMILESNC(CF)c1ccc(O)cc1O
InChIInChI=1S/C8H10FNO2/c9-4-7(10)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2
InChIKeyASBJLAUHPDYDBM-UHFFFAOYSA-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'}

Analyze 4-(1-amino-2-fluoroethyl)benzene-1,3-diol 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

4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
CID 171200136
4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol
CID 165348962
2-(1-amino-2-fluoroethyl)phenol
CID 83815442
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
CID 171219662
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol;hydrochloride
CID 171219663
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
4-[(1R,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171237887

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-fluoroethyl)benzene-1,3-diol?
The IUPAC name of 4-(1-amino-2-fluoroethyl)benzene-1,3-diol (CID 130061010) is 4-(1-amino-2-fluoroethyl)benzene-1,3-diol.
What is the SMILES notation for 4-(1-amino-2-fluoroethyl)benzene-1,3-diol?
The canonical SMILES for 4-(1-amino-2-fluoroethyl)benzene-1,3-diol is NC(CF)c1ccc(O)cc1O.
What is the InChIKey of 4-(1-amino-2-fluoroethyl)benzene-1,3-diol?
The InChIKey is ASBJLAUHPDYDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c9-4-7(10)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2.
What are the key properties of 4-(1-amino-2-fluoroethyl)benzene-1,3-diol?
4-(1-amino-2-fluoroethyl)benzene-1,3-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 4-(1-amino-2-fluoroethyl)benzene-1,3-diol is sourced from PubChem (CID 130061010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).