3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H18Cl2F2N2O — CID 171285431

IUPAC3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C12H16F2N2O.2ClH/c13-12(14)11(16-6-4-15-5-7-16)9-2-1-3-10(17)8-9;;/h1-3,8,11-12,15,17H,4-7H2;2*1H/t11-;;/m0../s1
InChIKeyBGMWCQCBCPLDLC-IDMXKUIJSA-N
MW315.19 g/mol
LogP2.45
Rot. Bonds3

About 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171285431) has the molecular formula C12H18Cl2F2N2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171285431
Molecular FormulaC12H18Cl2F2N2O
Molecular Weight315.19 g/mol
Exact Mass314.08
IUPAC Name3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C12H16F2N2O.2ClH/c13-12(14)11(16-6-4-15-5-7-16)9-2-1-3-10(17)8-9;;/h1-3,8,11-12,15,17H,4-7H2;2*1H/t11-;;/m0../s1
InChIKeyBGMWCQCBCPLDLC-IDMXKUIJSA-N
XLogP2.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171272474
3-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171285428
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414
1-[(1R)-2,2-difluoro-1-(3-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281175
3-(1-piperazin-1-ylpropyl)phenol;dihydrochloride
CID 23080544
1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171293140
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
CID 171287413
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171285431) is 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1cccc([C@@H](C(F)F)N2CCNCC2)c1.
What is the InChIKey of 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is BGMWCQCBCPLDLC-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H16F2N2O.2ClH/c13-12(14)11(16-6-4-15-5-7-16)9-2-1-3-10(17)8-9;;/h1-3,8,11-12,15,17H,4-7H2;2*1H/t11-;;/m0../s1.
What are the key properties of 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 315.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171285431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).