3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride

C17H26BrCl2FN2O — CID 171297376

IUPAC3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](C2CCCCC2)N2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C17H24BrFN2O.2ClH/c18-14-7-6-13(17(22)15(14)19)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21;;/h6-7,12,16,20,22H,1-5,8-11H2;2*1H/t16-;;/m0../s1
InChIKeyYWZMBHKLCNRTSL-SQKCAUCHSA-N
MW444.22 g/mol
LogP4.66
Rot. Bonds3

About 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride

3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride (PubChem CID 171297376) has the molecular formula C17H26BrCl2FN2O and a molecular weight of 444.22 g/mol. Its IUPAC name is 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride.

Molecular Properties

Compound Name3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
PubChem CID171297376
Molecular FormulaC17H26BrCl2FN2O
Molecular Weight444.22 g/mol
Exact Mass442.06
IUPAC Name3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](C2CCCCC2)N2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C17H24BrFN2O.2ClH/c18-14-7-6-13(17(22)15(14)19)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21;;/h6-7,12,16,20,22H,1-5,8-11H2;2*1H/t16-;;/m0../s1
InChIKeyYWZMBHKLCNRTSL-SQKCAUCHSA-N
XLogP4.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 54.66
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

3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
1-[(R)-(3-bromo-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171289324
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
1-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497
1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163412
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171277699

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride?
The IUPAC name of 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride (CID 171297376) is 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride.
What is the SMILES notation for 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride?
The canonical SMILES for 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride is Cl.Cl.Oc1c([C@H](C2CCCCC2)N2CCNCC2)ccc(Br)c1F.
What is the InChIKey of 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride?
The InChIKey is YWZMBHKLCNRTSL-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H24BrFN2O.2ClH/c18-14-7-6-13(17(22)15(14)19)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21;;/h6-7,12,16,20,22H,1-5,8-11H2;2*1H/t16-;;/m0../s1.
What are the key properties of 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride?
3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride has a molecular weight of 444.22 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride is sourced from PubChem (CID 171297376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).