3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol

C10H6BrF3O2 — CID 169485905

IUPAC3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C10H6BrF3O2/c11-8-4-3-7(2-1-5-15)9(6-8)16-10(12,13)14/h3-4,6,15H,5H2
InChIKeyKWVCPHYRYCBHSO-UHFFFAOYSA-N
MW295.05 g/mol
LogP2.69
Rot. Bonds1

About 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol

3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 169485905) has the molecular formula C10H6BrF3O2 and a molecular weight of 295.05 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol
PubChem CID169485905
Molecular FormulaC10H6BrF3O2
Molecular Weight295.05 g/mol
Exact Mass293.95
IUPAC Name3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C10H6BrF3O2/c11-8-4-3-7(2-1-5-15)9(6-8)16-10(12,13)14/h3-4,6,15H,5H2
InChIKeyKWVCPHYRYCBHSO-UHFFFAOYSA-N
XLogP2.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.05
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol (CID 169485905) is 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is KWVCPHYRYCBHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O2/c11-8-4-3-7(2-1-5-15)9(6-8)16-10(12,13)14/h3-4,6,15H,5H2.
What are the key properties of 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol?
3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 295.05 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 169485905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).