3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol

C6H10BrF3O2 — CID 90800512

IUPAC3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol
SMILESOCCC(Br)OCCC(F)(F)F
InChIInChI=1S/C6H10BrF3O2/c7-5(1-3-11)12-4-2-6(8,9)10/h5,11H,1-4H2
InChIKeyXYHQSHLSQALPOR-UHFFFAOYSA-N
MW251.04 g/mol
LogP2.06
Rot. Bonds5

About 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol

3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol (PubChem CID 90800512) has the molecular formula C6H10BrF3O2 and a molecular weight of 251.04 g/mol. Its IUPAC name is 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol.

Molecular Properties

Compound Name3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol
PubChem CID90800512
Molecular FormulaC6H10BrF3O2
Molecular Weight251.04 g/mol
Exact Mass249.98
IUPAC Name3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol
SMILESOCCC(Br)OCCC(F)(F)F
InChIInChI=1S/C6H10BrF3O2/c7-5(1-3-11)12-4-2-6(8,9)10/h5,11H,1-4H2
InChIKeyXYHQSHLSQALPOR-UHFFFAOYSA-N
XLogP2.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 52.06
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-(3,3,3-trifluoropropoxy)propan-1-ol?
The IUPAC name of 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol (CID 90800512) is 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol.
What is the SMILES notation for 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol?
The canonical SMILES for 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol is OCCC(Br)OCCC(F)(F)F.
What is the InChIKey of 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol?
The InChIKey is XYHQSHLSQALPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF3O2/c7-5(1-3-11)12-4-2-6(8,9)10/h5,11H,1-4H2.
What are the key properties of 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol?
3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol has a molecular weight of 251.04 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol is sourced from PubChem (CID 90800512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).