1-bromo-1,2,3-trifluoropropane

C3H4BrF3 — CID 5463736

IUPAC1-bromo-1,2,3-trifluoropropane
SMILESFCC(F)C(F)Br
InChIInChI=1S/C3H4BrF3/c4-3(7)2(6)1-5/h2-3H,1H2
InChIKeyITYJYNGFTKERPR-UHFFFAOYSA-N
MW176.96 g/mol
LogP1.98
Rot. Bonds2

About 1-bromo-1,2,3-trifluoropropane

1-bromo-1,2,3-trifluoropropane (PubChem CID 5463736) has the molecular formula C3H4BrF3 and a molecular weight of 176.96 g/mol. Its IUPAC name is 1-bromo-1,2,3-trifluoropropane.

Molecular Properties

Compound Name1-bromo-1,2,3-trifluoropropane
PubChem CID5463736
Molecular FormulaC3H4BrF3
Molecular Weight176.96 g/mol
Exact Mass175.94
IUPAC Name1-bromo-1,2,3-trifluoropropane
SMILESFCC(F)C(F)Br
InChIInChI=1S/C3H4BrF3/c4-3(7)2(6)1-5/h2-3H,1H2
InChIKeyITYJYNGFTKERPR-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.96
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-bromo-1,2,3-trifluoropropane?
The IUPAC name of 1-bromo-1,2,3-trifluoropropane (CID 5463736) is 1-bromo-1,2,3-trifluoropropane.
What is the SMILES notation for 1-bromo-1,2,3-trifluoropropane?
The canonical SMILES for 1-bromo-1,2,3-trifluoropropane is FCC(F)C(F)Br.
What is the InChIKey of 1-bromo-1,2,3-trifluoropropane?
The InChIKey is ITYJYNGFTKERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrF3/c4-3(7)2(6)1-5/h2-3H,1H2.
What are the key properties of 1-bromo-1,2,3-trifluoropropane?
1-bromo-1,2,3-trifluoropropane has a molecular weight of 176.96 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2,3-trifluoropropane is sourced from PubChem (CID 5463736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).