3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

C13H16Br2F3NO2 — CID 107742508

IUPAC3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCCCNCc1cc(Br)c(OCC(O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C13H16Br2F3NO2/c1-2-3-19-6-8-4-9(14)12(10(15)5-8)21-7-11(20)13(16,17)18/h4-5,11,19-20H,2-3,6-7H2,1H3
InChIKeyIHBBJAPNXHYYEG-UHFFFAOYSA-N
MW435.08 g/mol
LogP4.01
Rot. Bonds7

About 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 107742508) has the molecular formula C13H16Br2F3NO2 and a molecular weight of 435.08 g/mol. Its IUPAC name is 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID107742508
Molecular FormulaC13H16Br2F3NO2
Molecular Weight435.08 g/mol
Exact Mass432.95
IUPAC Name3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCCCNCc1cc(Br)c(OCC(O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C13H16Br2F3NO2/c1-2-3-19-6-8-4-9(14)12(10(15)5-8)21-7-11(20)13(16,17)18/h4-5,11,19-20H,2-3,6-7H2,1H3
InChIKeyIHBBJAPNXHYYEG-UHFFFAOYSA-N
XLogP4.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.08
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol
CID 107742468
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol
CID 107687401
3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899805
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 107742555
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744660
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (CID 107742508) is 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is CCCNCc1cc(Br)c(OCC(O)C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is IHBBJAPNXHYYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2F3NO2/c1-2-3-19-6-8-4-9(14)12(10(15)5-8)21-7-11(20)13(16,17)18/h4-5,11,19-20H,2-3,6-7H2,1H3.
What are the key properties of 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 435.08 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 107742508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).