4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol

C14H20F2N2O3 — CID 171286398

IUPAC4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H](C(F)F)N2CCNCC2)cc(OC)c1O
InChIInChI=1S/C14H20F2N2O3/c1-20-10-7-9(8-11(21-2)13(10)19)12(14(15)16)18-5-3-17-4-6-18/h7-8,12,14,17,19H,3-6H2,1-2H3/t12-/m0/s1
InChIKeyQBAMCAQUAQDUPJ-LBPRGKRZSA-N
MW302.32 g/mol
LogP1.62
Rot. Bonds5

About 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol

4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol (PubChem CID 171286398) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
PubChem CID171286398
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H](C(F)F)N2CCNCC2)cc(OC)c1O
InChIInChI=1S/C14H20F2N2O3/c1-20-10-7-9(8-11(21-2)13(10)19)12(14(15)16)18-5-3-17-4-6-18/h7-8,12,14,17,19H,3-6H2,1-2H3/t12-/m0/s1
InChIKeyQBAMCAQUAQDUPJ-LBPRGKRZSA-N
XLogP1.62
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305069
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291492
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278867
2,6-dimethoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171175188
1-[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]piperazine
CID 171287219
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
CID 171273795

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol (CID 171286398) is 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol is COc1cc([C@@H](C(F)F)N2CCNCC2)cc(OC)c1O.
What is the InChIKey of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol?
The InChIKey is QBAMCAQUAQDUPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-20-10-7-9(8-11(21-2)13(10)19)12(14(15)16)18-5-3-17-4-6-18/h7-8,12,14,17,19H,3-6H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol?
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol has a molecular weight of 302.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 171286398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).