4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol

C13H19BrFNO — CID 155342066

IUPAC4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol
SMILESCC(C)N(Cc1cc(O)c(F)cc1Br)C(C)C
InChIInChI=1S/C13H19BrFNO/c1-8(2)16(9(3)4)7-10-5-13(17)12(15)6-11(10)14/h5-6,8-9,17H,7H2,1-4H3
InChIKeyDDEHMMFZQFJEIL-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.91
Rot. Bonds4

About 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol

4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol (PubChem CID 155342066) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol
PubChem CID155342066
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol
SMILESCC(C)N(Cc1cc(O)c(F)cc1Br)C(C)C
InChIInChI=1S/C13H19BrFNO/c1-8(2)16(9(3)4)7-10-5-13(17)12(15)6-11(10)14/h5-6,8-9,17H,7H2,1-4H3
InChIKeyDDEHMMFZQFJEIL-UHFFFAOYSA-N
XLogP3.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol?
The IUPAC name of 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol (CID 155342066) is 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol.
What is the SMILES notation for 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol?
The canonical SMILES for 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol is CC(C)N(Cc1cc(O)c(F)cc1Br)C(C)C.
What is the InChIKey of 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol?
The InChIKey is DDEHMMFZQFJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-8(2)16(9(3)4)7-10-5-13(17)12(15)6-11(10)14/h5-6,8-9,17H,7H2,1-4H3.
What are the key properties of 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol?
4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol has a molecular weight of 304.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol is sourced from PubChem (CID 155342066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).