2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride

C13H20ClFN2O — CID 171162748

IUPAC2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCC[C@@H](c1ccc(O)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C13H19FN2O.ClH/c1-2-12(16-7-5-15-6-8-16)10-3-4-13(17)11(14)9-10;/h3-4,9,12,15,17H,2,5-8H2,1H3;1H/t12-;/m0./s1
InChIKeyKPBZHGIDQIIMIZ-YDALLXLXSA-N
MW274.77 g/mol
LogP2.31
Rot. Bonds3

About 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride

2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171162748) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171162748
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC Name2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCC[C@@H](c1ccc(O)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C13H19FN2O.ClH/c1-2-12(16-7-5-15-6-8-16)10-3-4-13(17)11(14)9-10;/h3-4,9,12,15,17H,2,5-8H2,1H3;1H/t12-;/m0./s1
InChIKeyKPBZHGIDQIIMIZ-YDALLXLXSA-N
XLogP2.31
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine
CID 95454803
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140
2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162839
1-[(1S)-1-(4-bromo-3-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171275228
1-[(1R)-1-(4-bromo-3-fluorophenyl)propyl]piperazine
CID 171168921
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171168816
1-[(1R)-1-(3,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290631
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672
1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine
CID 96664875
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171162748) is 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride is CC[C@@H](c1ccc(O)c(F)c1)N1CCNCC1.Cl.
What is the InChIKey of 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is KPBZHGIDQIIMIZ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19FN2O.ClH/c1-2-12(16-7-5-15-6-8-16)10-3-4-13(17)11(14)9-10;/h3-4,9,12,15,17H,2,5-8H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 274.77 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171162748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).