2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol

C13H18BrFO2 — CID 171366450

IUPAC2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol
SMILESCCCC(C)(O)c1c(Br)ccc(OCC)c1F
InChIInChI=1S/C13H18BrFO2/c1-4-8-13(3,16)11-9(14)6-7-10(12(11)15)17-5-2/h6-7,16H,4-5,8H2,1-3H3
InChIKeyNMHBPAMRZDUUQN-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.99
Rot. Bonds5

About 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol

2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol (PubChem CID 171366450) has the molecular formula C13H18BrFO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol.

Molecular Properties

Compound Name2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol
PubChem CID171366450
Molecular FormulaC13H18BrFO2
Molecular Weight305.19 g/mol
Exact Mass304.05
IUPAC Name2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol
SMILESCCCC(C)(O)c1c(Br)ccc(OCC)c1F
InChIInChI=1S/C13H18BrFO2/c1-4-8-13(3,16)11-9(14)6-7-10(12(11)15)17-5-2/h6-7,16H,4-5,8H2,1-3H3
InChIKeyNMHBPAMRZDUUQN-UHFFFAOYSA-N
XLogP3.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol?
The IUPAC name of 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol (CID 171366450) is 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol.
What is the SMILES notation for 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol?
The canonical SMILES for 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol is CCCC(C)(O)c1c(Br)ccc(OCC)c1F.
What is the InChIKey of 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol?
The InChIKey is NMHBPAMRZDUUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO2/c1-4-8-13(3,16)11-9(14)6-7-10(12(11)15)17-5-2/h6-7,16H,4-5,8H2,1-3H3.
What are the key properties of 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol?
2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol has a molecular weight of 305.19 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-ethoxy-2-fluorophenyl)pentan-2-ol is sourced from PubChem (CID 171366450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).