3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene

C11H8BrClF2O — CID 15033872

IUPAC3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene
SMILESFC(F)(OCC#Cc1ccccc1)C(Cl)Br
InChIInChI=1S/C11H8BrClF2O/c12-10(13)11(14,15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
InChIKeyOIRBKPUKLLQLTE-UHFFFAOYSA-N
MW309.54 g/mol
LogP3.61
Rot. Bonds3

About 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene

3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene (PubChem CID 15033872) has the molecular formula C11H8BrClF2O and a molecular weight of 309.54 g/mol. Its IUPAC name is 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene.

Molecular Properties

Compound Name3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene
PubChem CID15033872
Molecular FormulaC11H8BrClF2O
Molecular Weight309.54 g/mol
Exact Mass307.94
IUPAC Name3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene
SMILESFC(F)(OCC#Cc1ccccc1)C(Cl)Br
InChIInChI=1S/C11H8BrClF2O/c12-10(13)11(14,15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
InChIKeyOIRBKPUKLLQLTE-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene
CID 100928911
3-(2-methylpropoxy)prop-1-ynylbenzene
CID 130395196
[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
CID 62338839
3-but-3-en-2-yloxyprop-1-ynylbenzene
CID 11412798
2-[2-[2-[2-(3-phenylprop-2-ynoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 142548631
1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene
CID 81332022
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
2-(3-phenylprop-2-ynoxymethyl)pyridine
CID 10998645
3-[(3R)-pent-1-en-3-yl]oxyprop-1-ynylbenzene
CID 139254506
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
3-(1-phenylprop-2-enoxy)prop-1-ynylbenzene
CID 102284617
3-(3-diphenylphosphorylprop-2-ynoxy)prop-1-ynylbenzene
CID 51355398

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene?
The IUPAC name of 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene (CID 15033872) is 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene.
What is the SMILES notation for 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene?
The canonical SMILES for 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene is FC(F)(OCC#Cc1ccccc1)C(Cl)Br.
What is the InChIKey of 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene?
The InChIKey is OIRBKPUKLLQLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF2O/c12-10(13)11(14,15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2.
What are the key properties of 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene?
3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene has a molecular weight of 309.54 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene is sourced from PubChem (CID 15033872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).