2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol

C17H24BrFN2O — CID 171300614

IUPAC2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
SMILESOc1c(Br)cc(F)cc1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24BrFN2O/c18-15-11-13(19)10-14(17(15)22)16(12-4-2-1-3-5-12)21-8-6-20-7-9-21/h10-12,16,20,22H,1-9H2/t16-/m1/s1
InChIKeyXVRFZFOHVDFVHH-MRXNPFEDSA-N
MW371.29 g/mol
LogP3.82
Rot. Bonds3

About 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol

2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol (PubChem CID 171300614) has the molecular formula C17H24BrFN2O and a molecular weight of 371.29 g/mol. Its IUPAC name is 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
PubChem CID171300614
Molecular FormulaC17H24BrFN2O
Molecular Weight371.29 g/mol
Exact Mass370.11
IUPAC Name2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
SMILESOc1c(Br)cc(F)cc1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24BrFN2O/c18-15-11-13(19)10-14(17(15)22)16(12-4-2-1-3-5-12)21-8-6-20-7-9-21/h10-12,16,20,22H,1-9H2/t16-/m1/s1
InChIKeyXVRFZFOHVDFVHH-MRXNPFEDSA-N
XLogP3.82
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.82
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-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
2-amino-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300852
1-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497
1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163412
1-[(R)-(2-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171169175
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
1-[(R)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171168923
1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171163387
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171301210
2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride
CID 171300851
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171302213

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol?
The IUPAC name of 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol (CID 171300614) is 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol.
What is the SMILES notation for 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol?
The canonical SMILES for 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol is Oc1c(Br)cc(F)cc1[C@@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol?
The InChIKey is XVRFZFOHVDFVHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24BrFN2O/c18-15-11-13(19)10-14(17(15)22)16(12-4-2-1-3-5-12)21-8-6-20-7-9-21/h10-12,16,20,22H,1-9H2/t16-/m1/s1.
What are the key properties of 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol?
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol has a molecular weight of 371.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol is sourced from PubChem (CID 171300614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).