3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol

C15H20ClFN2O — CID 171297931

IUPAC3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
SMILESOc1c(F)ccc(Cl)c1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20ClFN2O/c16-11-4-5-12(17)15(20)13(11)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9H2/t14-/m0/s1
InChIKeyBEDXQVJJSYHKCS-AWEZNQCLSA-N
MW298.79 g/mol
LogP2.93
Rot. Bonds3

About 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol

3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol (PubChem CID 171297931) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol.

Molecular Properties

Compound Name3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
PubChem CID171297931
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
SMILESOc1c(F)ccc(Cl)c1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20ClFN2O/c16-11-4-5-12(17)15(20)13(11)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9H2/t14-/m0/s1
InChIKeyBEDXQVJJSYHKCS-AWEZNQCLSA-N
XLogP2.93
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.93
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

6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(S)-(2-chloro-3,6-difluorophenyl)-cyclobutylmethyl]piperazine
CID 171180450
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171171500
1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride
CID 171167632
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171163179

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol?
The IUPAC name of 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol (CID 171297931) is 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol.
What is the SMILES notation for 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol?
The canonical SMILES for 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol is Oc1c(F)ccc(Cl)c1[C@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol?
The InChIKey is BEDXQVJJSYHKCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c16-11-4-5-12(17)15(20)13(11)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9H2/t14-/m0/s1.
What are the key properties of 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol?
3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol has a molecular weight of 298.79 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol is sourced from PubChem (CID 171297931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).