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

C12H17Cl3F2N2O — CID 171299645

IUPAC4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)cc(Cl)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15ClF2N2O.2ClH/c13-8-5-9(12(18)10(15)6-8)11(7-14)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m0../s1
InChIKeyXKCUXGJVOLQINR-IDMXKUIJSA-N
MW349.64 g/mol
LogP2.94
Rot. Bonds3

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

4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171299645) has the molecular formula C12H17Cl3F2N2O and a molecular weight of 349.64 g/mol. Its IUPAC name is 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171299645
Molecular FormulaC12H17Cl3F2N2O
Molecular Weight349.64 g/mol
Exact Mass348.04
IUPAC Name4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)cc(Cl)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15ClF2N2O.2ClH/c13-8-5-9(12(18)10(15)6-8)11(7-14)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m0../s1
InChIKeyXKCUXGJVOLQINR-IDMXKUIJSA-N
XLogP2.94
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300644
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
CID 171301284
1-[(1R)-2-fluoro-1-(2,3,5-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182779
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298366
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;hydrochloride
CID 171182420
4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171183229

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171299645) is 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1c(F)cc(Cl)cc1[C@H](CF)N1CCNCC1.
What is the InChIKey of 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is XKCUXGJVOLQINR-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H15ClF2N2O.2ClH/c13-8-5-9(12(18)10(15)6-8)11(7-14)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m0../s1.
What are the key properties of 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 349.64 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171299645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).