2-bromo-3,3,3-trifluoropropan-1-ol

C3H4BrF3O — CID 534005

IUPAC2-bromo-3,3,3-trifluoropropan-1-ol
SMILESOCC(Br)C(F)(F)F
InChIInChI=1S/C3H4BrF3O/c4-2(1-8)3(5,6)7/h2,8H,1H2
InChIKeyFJNZCBUVTKMTNI-UHFFFAOYSA-N
MW192.96 g/mol
LogP1.30
Rot. Bonds1

About 2-bromo-3,3,3-trifluoropropan-1-ol

2-bromo-3,3,3-trifluoropropan-1-ol (PubChem CID 534005) has the molecular formula C3H4BrF3O and a molecular weight of 192.96 g/mol. Its IUPAC name is 2-bromo-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name2-bromo-3,3,3-trifluoropropan-1-ol
PubChem CID534005
Molecular FormulaC3H4BrF3O
Molecular Weight192.96 g/mol
Exact Mass191.94
IUPAC Name2-bromo-3,3,3-trifluoropropan-1-ol
SMILESOCC(Br)C(F)(F)F
InChIInChI=1S/C3H4BrF3O/c4-2(1-8)3(5,6)7/h2,8H,1H2
InChIKeyFJNZCBUVTKMTNI-UHFFFAOYSA-N
XLogP1.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.96
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-bromo-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 2-bromo-3,3,3-trifluoropropan-1-ol (CID 534005) is 2-bromo-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 2-bromo-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 2-bromo-3,3,3-trifluoropropan-1-ol is OCC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-3,3,3-trifluoropropan-1-ol?
The InChIKey is FJNZCBUVTKMTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrF3O/c4-2(1-8)3(5,6)7/h2,8H,1H2.
What are the key properties of 2-bromo-3,3,3-trifluoropropan-1-ol?
2-bromo-3,3,3-trifluoropropan-1-ol has a molecular weight of 192.96 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 534005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).