4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol

C12H17FN2O3 — CID 171181715

IUPAC4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
SMILESOc1ccc([C@@H](CF)N2CCNCC2)c(O)c1O
InChIInChI=1S/C12H17FN2O3/c13-7-9(15-5-3-14-4-6-15)8-1-2-10(16)12(18)11(8)17/h1-2,9,14,16-18H,3-7H2/t9-/m1/s1
InChIKeyREGWHZJNDOAVRR-SECBINFHSA-N
MW256.28 g/mol
LogP0.72
Rot. Bonds3

About 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol

4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol (PubChem CID 171181715) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
PubChem CID171181715
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
SMILESOc1ccc([C@@H](CF)N2CCNCC2)c(O)c1O
InChIInChI=1S/C12H17FN2O3/c13-7-9(15-5-3-14-4-6-15)8-1-2-10(16)12(18)11(8)17/h1-2,9,14,16-18H,3-7H2/t9-/m1/s1
InChIKeyREGWHZJNDOAVRR-SECBINFHSA-N
XLogP0.72
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol 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)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
CID 171181716
2,3-dichloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300924
2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298445
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]naphthalen-1-ol;dihydrochloride
CID 171279766
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol
CID 171301644
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171301804

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol (CID 171181715) is 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol is Oc1ccc([C@@H](CF)N2CCNCC2)c(O)c1O.
What is the InChIKey of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol?
The InChIKey is REGWHZJNDOAVRR-SECBINFHSA-N. The full InChI is InChI=1S/C12H17FN2O3/c13-7-9(15-5-3-14-4-6-15)8-1-2-10(16)12(18)11(8)17/h1-2,9,14,16-18H,3-7H2/t9-/m1/s1.
What are the key properties of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol?
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol has a molecular weight of 256.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol is sourced from PubChem (CID 171181715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).