4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride

C14H22ClFN2O3 — CID 171181788

IUPAC4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@@H](CF)N1CCNCC1.Cl
InChIInChI=1S/C14H21FN2O3.ClH/c1-19-12-7-10(18)8-13(20-2)14(12)11(9-15)17-5-3-16-4-6-17;/h7-8,11,16,18H,3-6,9H2,1-2H3;1H/t11-;/m1./s1
InChIKeyBKZFFGAFUKMVPI-RFVHGSKJSA-N
MW320.79 g/mol
LogP1.75
Rot. Bonds5

About 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride

4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171181788) has the molecular formula C14H22ClFN2O3 and a molecular weight of 320.79 g/mol. Its IUPAC name is 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171181788
Molecular FormulaC14H22ClFN2O3
Molecular Weight320.79 g/mol
Exact Mass320.13
IUPAC Name4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@@H](CF)N1CCNCC1.Cl
InChIInChI=1S/C14H21FN2O3.ClH/c1-19-12-7-10(18)8-13(20-2)14(12)11(9-15)17-5-3-16-4-6-17;/h7-8,11,16,18H,3-6,9H2,1-2H3;1H/t11-;/m1./s1
InChIKeyBKZFFGAFUKMVPI-RFVHGSKJSA-N
XLogP1.75
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol
CID 171183397
3,5-dimethoxy-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310995
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171189535
3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171164214
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278888
3,5-dimethoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309229
3,5-dimethoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171291518
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
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171168741

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride (CID 171181788) is 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)cc(OC)c1[C@@H](CF)N1CCNCC1.Cl.
What is the InChIKey of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is BKZFFGAFUKMVPI-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H21FN2O3.ClH/c1-19-12-7-10(18)8-13(20-2)14(12)11(9-15)17-5-3-16-4-6-17;/h7-8,11,16,18H,3-6,9H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride?
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 320.79 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171181788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).