5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol

C11H14ClFN2O2 — CID 117406163

IUPAC5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol
SMILESOc1cc(Cl)c(F)c(CN2CCNCC2)c1O
InChIInChI=1S/C11H14ClFN2O2/c12-8-5-9(16)11(17)7(10(8)13)6-15-3-1-14-2-4-15/h5,14,16-17H,1-4,6H2
InChIKeyCZXBBORUWNOFBF-UHFFFAOYSA-N
MW260.70 g/mol
LogP1.30
Rot. Bonds2

About 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol

5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol (PubChem CID 117406163) has the molecular formula C11H14ClFN2O2 and a molecular weight of 260.70 g/mol. Its IUPAC name is 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol
PubChem CID117406163
Molecular FormulaC11H14ClFN2O2
Molecular Weight260.70 g/mol
Exact Mass260.07
IUPAC Name5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol
SMILESOc1cc(Cl)c(F)c(CN2CCNCC2)c1O
InChIInChI=1S/C11H14ClFN2O2/c12-8-5-9(16)11(17)7(10(8)13)6-15-3-1-14-2-4-15/h5,14,16-17H,1-4,6H2
InChIKeyCZXBBORUWNOFBF-UHFFFAOYSA-N
XLogP1.30
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117390249
1-[(2-bromo-3-chloro-6-fluorophenyl)methyl]piperazine
CID 117492571
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
1-[(3-chloro-5-ethyl-4-fluorophenyl)methyl]piperazine
CID 117395460
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713
1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine
CID 117395459
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
1-[(3-chloro-2-fluoro-5-methoxyphenyl)methyl]piperazine
CID 117400621
1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine
CID 117492577
3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol
CID 117404481

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol?
The IUPAC name of 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol (CID 117406163) is 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol is Oc1cc(Cl)c(F)c(CN2CCNCC2)c1O.
What is the InChIKey of 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol?
The InChIKey is CZXBBORUWNOFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2/c12-8-5-9(16)11(17)7(10(8)13)6-15-3-1-14-2-4-15/h5,14,16-17H,1-4,6H2.
What are the key properties of 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol?
5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol has a molecular weight of 260.70 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117406163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).