2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H19Cl2F2N3O — CID 171298366

IUPAC2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Nc1cc(F)cc([C@H](CF)N2CCNCC2)c1O
InChIInChI=1S/C12H17F2N3O.2ClH/c13-7-11(17-3-1-16-2-4-17)9-5-8(14)6-10(15)12(9)18;;/h5-6,11,16,18H,1-4,7,15H2;2*1H/t11-;;/m0../s1
InChIKeyLSGJXGAAWZNTMN-IDMXKUIJSA-N
MW330.21 g/mol
LogP1.87
Rot. Bonds3

About 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171298366) has the molecular formula C12H19Cl2F2N3O and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171298366
Molecular FormulaC12H19Cl2F2N3O
Molecular Weight330.21 g/mol
Exact Mass329.09
IUPAC Name2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Nc1cc(F)cc([C@H](CF)N2CCNCC2)c1O
InChIInChI=1S/C12H17F2N3O.2ClH/c13-7-11(17-3-1-16-2-4-17)9-5-8(14)6-10(15)12(9)18;;/h5-6,11,16,18H,1-4,7,15H2;2*1H/t11-;;/m0../s1
InChIKeyLSGJXGAAWZNTMN-IDMXKUIJSA-N
XLogP1.87
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505
2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298391
2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride
CID 171300851
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
2-amino-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300852
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888
2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298379
1-[(1R)-1-(2,5-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182462
1-[(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171275863
3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
CID 171301284

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171298366) is 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Nc1cc(F)cc([C@H](CF)N2CCNCC2)c1O.
What is the InChIKey of 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is LSGJXGAAWZNTMN-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H17F2N3O.2ClH/c13-7-11(17-3-1-16-2-4-17)9-5-8(14)6-10(15)12(9)18;;/h5-6,11,16,18H,1-4,7,15H2;2*1H/t11-;;/m0../s1.
What are the key properties of 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 330.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171298366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).