2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol

C15H20F2N2O — CID 171300130

IUPAC2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol
SMILESOc1cc(F)cc(F)c1[C@@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20F2N2O/c16-11-8-12(17)14(13(20)9-11)15(10-2-1-3-10)19-6-4-18-5-7-19/h8-10,15,18,20H,1-7H2/t15-/m1/s1
InChIKeyJHKZKMURHBWCRI-OAHLLOKOSA-N
MW282.33 g/mol
LogP2.42
Rot. Bonds3

About 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol

2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol (PubChem CID 171300130) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol.

Molecular Properties

Compound Name2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol
PubChem CID171300130
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol
SMILESOc1cc(F)cc(F)c1[C@@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20F2N2O/c16-11-8-12(17)14(13(20)9-11)15(10-2-1-3-10)19-6-4-18-5-7-19/h8-10,15,18,20H,1-7H2/t15-/m1/s1
InChIKeyJHKZKMURHBWCRI-OAHLLOKOSA-N
XLogP2.42
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.42
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

2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300132
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol
CID 171284672
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol
CID 171301248
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171301249
1-[(R)-cyclobutyl-(2,6-difluoro-4-methoxyphenyl)methyl]piperazine
CID 171178059
1-[(S)-cyclobutyl-(2,6-difluorophenyl)methyl]piperazine
CID 171179290
1-[cyclobutyl-(2,4-difluorophenyl)methyl]piperazine
CID 82304452
1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171165147
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095
1-[(S)-(4-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171166960
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171297931

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol?
The IUPAC name of 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol (CID 171300130) is 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol.
What is the SMILES notation for 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol?
The canonical SMILES for 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol is Oc1cc(F)cc(F)c1[C@@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol?
The InChIKey is JHKZKMURHBWCRI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20F2N2O/c16-11-8-12(17)14(13(20)9-11)15(10-2-1-3-10)19-6-4-18-5-7-19/h8-10,15,18,20H,1-7H2/t15-/m1/s1.
What are the key properties of 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol?
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol has a molecular weight of 282.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol is sourced from PubChem (CID 171300130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).