2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride

C12H16Cl3F3N2O — CID 171299683

IUPAC2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c(Cl)cc(F)cc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H14ClF3N2O.2ClH/c13-9-6-7(14)5-8(11(9)19)10(12(15)16)18-3-1-17-2-4-18;;/h5-6,10,12,17,19H,1-4H2;2*1H/t10-;;/m1../s1
InChIKeyPEEBISQGGIEWSM-YQFADDPSSA-N
MW367.63 g/mol
LogP3.24
Rot. Bonds3

About 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride

2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride (PubChem CID 171299683) has the molecular formula C12H16Cl3F3N2O and a molecular weight of 367.63 g/mol. Its IUPAC name is 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
PubChem CID171299683
Molecular FormulaC12H16Cl3F3N2O
Molecular Weight367.63 g/mol
Exact Mass366.03
IUPAC Name2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c(Cl)cc(F)cc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H14ClF3N2O.2ClH/c13-9-6-7(14)5-8(11(9)19)10(12(15)16)18-3-1-17-2-4-18;;/h5-6,10,12,17,19H,1-4H2;2*1H/t10-;;/m1../s1
InChIKeyPEEBISQGGIEWSM-YQFADDPSSA-N
XLogP3.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 53.24
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

4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300763
4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol
CID 171301442
2-chloro-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299712
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171276068
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300762
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279994
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171288489
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414
1-[(1S)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171292615

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride?
The IUPAC name of 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride (CID 171299683) is 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride.
What is the SMILES notation for 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride?
The canonical SMILES for 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride is Cl.Cl.Oc1c(Cl)cc(F)cc1[C@H](C(F)F)N1CCNCC1.
What is the InChIKey of 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride?
The InChIKey is PEEBISQGGIEWSM-YQFADDPSSA-N. The full InChI is InChI=1S/C12H14ClF3N2O.2ClH/c13-9-6-7(14)5-8(11(9)19)10(12(15)16)18-3-1-17-2-4-18;;/h5-6,10,12,17,19H,1-4H2;2*1H/t10-;;/m1../s1.
What are the key properties of 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride?
2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride has a molecular weight of 367.63 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride is sourced from PubChem (CID 171299683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).