4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol

C13H18ClFN2O — CID 171167978

IUPAC4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc(Cl)cc1[C@@H](CCF)N1CCNCC1
InChIInChI=1S/C13H18ClFN2O/c14-10-1-2-13(18)11(9-10)12(3-4-15)17-7-5-16-6-8-17/h1-2,9,12,16,18H,3-8H2/t12-/m1/s1
InChIKeyAKXCKEJFIVIROW-GFCCVEGCSA-N
MW272.75 g/mol
LogP2.35
Rot. Bonds4

About 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol

4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171167978) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171167978
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc(Cl)cc1[C@@H](CCF)N1CCNCC1
InChIInChI=1S/C13H18ClFN2O/c14-10-1-2-13(18)11(9-10)12(3-4-15)17-7-5-16-6-8-17/h1-2,9,12,16,18H,3-8H2/t12-/m1/s1
InChIKeyAKXCKEJFIVIROW-GFCCVEGCSA-N
XLogP2.35
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.35
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-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
1-[(1R)-1-(4-chloro-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171169195
4-chloro-2-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307229
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163964
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
1-[(1S)-1-(2-chloro-5-fluorophenyl)-3-fluoropropyl]piperazine
CID 171164488
(4S)-4-(5-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174266
2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-5-methoxyphenol
CID 171168694
(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174262
1-[(1S)-1-(4-bromo-2-chlorophenyl)-3-fluoropropyl]piperazine
CID 171164041

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol (CID 171167978) is 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol is Oc1ccc(Cl)cc1[C@@H](CCF)N1CCNCC1.
What is the InChIKey of 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is AKXCKEJFIVIROW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c14-10-1-2-13(18)11(9-10)12(3-4-15)17-7-5-16-6-8-17/h1-2,9,12,16,18H,3-8H2/t12-/m1/s1.
What are the key properties of 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol?
4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 272.75 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171167978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).