2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol

C14H18Br2F2N2O2 — CID 171177971

IUPAC2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
SMILESCOc1cc([C@@H](CC(F)F)N2CCNCC2)c(Br)c(Br)c1O
InChIInChI=1S/C14H18Br2F2N2O2/c1-22-10-6-8(12(15)13(16)14(10)21)9(7-11(17)18)20-4-2-19-3-5-20/h6,9,11,19,21H,2-5,7H2,1H3/t9-/m1/s1
InChIKeyKSXZINHIBLYPPK-SECBINFHSA-N
MW444.11 g/mol
LogP3.53
Rot. Bonds5

About 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol

2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol (PubChem CID 171177971) has the molecular formula C14H18Br2F2N2O2 and a molecular weight of 444.11 g/mol. Its IUPAC name is 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol.

Molecular Properties

Compound Name2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
PubChem CID171177971
Molecular FormulaC14H18Br2F2N2O2
Molecular Weight444.11 g/mol
Exact Mass441.97
IUPAC Name2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
SMILESCOc1cc([C@@H](CC(F)F)N2CCNCC2)c(Br)c(Br)c1O
InChIInChI=1S/C14H18Br2F2N2O2/c1-22-10-6-8(12(15)13(16)14(10)21)9(7-11(17)18)20-4-2-19-3-5-20/h6,9,11,19,21H,2-5,7H2,1H3/t9-/m1/s1
InChIKeyKSXZINHIBLYPPK-SECBINFHSA-N
XLogP3.53
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.11
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol with MolForge

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Related Compounds

2,3-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296298
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296318
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177858
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326
2,3-dibromo-6-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171296289
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171190339
2,3-dibromo-4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305
2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171283687
2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171283674

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The IUPAC name of 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol (CID 171177971) is 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol.
What is the SMILES notation for 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The canonical SMILES for 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol is COc1cc([C@@H](CC(F)F)N2CCNCC2)c(Br)c(Br)c1O.
What is the InChIKey of 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The InChIKey is KSXZINHIBLYPPK-SECBINFHSA-N. The full InChI is InChI=1S/C14H18Br2F2N2O2/c1-22-10-6-8(12(15)13(16)14(10)21)9(7-11(17)18)20-4-2-19-3-5-20/h6,9,11,19,21H,2-5,7H2,1H3/t9-/m1/s1.
What are the key properties of 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol has a molecular weight of 444.11 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol is sourced from PubChem (CID 171177971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).