3-bromo-3-(2-fluoropropoxy)propan-1-ol

C6H12BrFO2 — CID 175028632

IUPAC3-bromo-3-(2-fluoropropoxy)propan-1-ol
SMILESCC(F)COC(Br)CCO
InChIInChI=1S/C6H12BrFO2/c1-5(8)4-10-6(7)2-3-9/h5-6,9H,2-4H2,1H3
InChIKeyYXTUYBABKCIWOA-UHFFFAOYSA-N
MW215.06 g/mol
LogP1.46
Rot. Bonds5

About 3-bromo-3-(2-fluoropropoxy)propan-1-ol

3-bromo-3-(2-fluoropropoxy)propan-1-ol (PubChem CID 175028632) has the molecular formula C6H12BrFO2 and a molecular weight of 215.06 g/mol. Its IUPAC name is 3-bromo-3-(2-fluoropropoxy)propan-1-ol.

Molecular Properties

Compound Name3-bromo-3-(2-fluoropropoxy)propan-1-ol
PubChem CID175028632
Molecular FormulaC6H12BrFO2
Molecular Weight215.06 g/mol
Exact Mass214.00
IUPAC Name3-bromo-3-(2-fluoropropoxy)propan-1-ol
SMILESCC(F)COC(Br)CCO
InChIInChI=1S/C6H12BrFO2/c1-5(8)4-10-6(7)2-3-9/h5-6,9H,2-4H2,1H3
InChIKeyYXTUYBABKCIWOA-UHFFFAOYSA-N
XLogP1.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(2-fluoropropoxy)propan-1-ol?
The IUPAC name of 3-bromo-3-(2-fluoropropoxy)propan-1-ol (CID 175028632) is 3-bromo-3-(2-fluoropropoxy)propan-1-ol.
What is the SMILES notation for 3-bromo-3-(2-fluoropropoxy)propan-1-ol?
The canonical SMILES for 3-bromo-3-(2-fluoropropoxy)propan-1-ol is CC(F)COC(Br)CCO.
What is the InChIKey of 3-bromo-3-(2-fluoropropoxy)propan-1-ol?
The InChIKey is YXTUYBABKCIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrFO2/c1-5(8)4-10-6(7)2-3-9/h5-6,9H,2-4H2,1H3.
What are the key properties of 3-bromo-3-(2-fluoropropoxy)propan-1-ol?
3-bromo-3-(2-fluoropropoxy)propan-1-ol has a molecular weight of 215.06 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(2-fluoropropoxy)propan-1-ol is sourced from PubChem (CID 175028632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).