2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene

C11H10F2O — CID 155928767

IUPAC2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene
SMILESC#Cc1ccc(C)cc1OCC(F)F
InChIInChI=1S/C11H10F2O/c1-3-9-5-4-8(2)6-10(9)14-7-11(12)13/h1,4-6,11H,7H2,2H3
InChIKeyYAEIYCQOYPETRS-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.62
Rot. Bonds3

About 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene

2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene (PubChem CID 155928767) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene
PubChem CID155928767
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene
SMILESC#Cc1ccc(C)cc1OCC(F)F
InChIInChI=1S/C11H10F2O/c1-3-9-5-4-8(2)6-10(9)14-7-11(12)13/h1,4-6,11H,7H2,2H3
InChIKeyYAEIYCQOYPETRS-UHFFFAOYSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-(methoxymethoxy)-4-methylbenzene
CID 174552050
2-(2,2-difluoroethoxy)-5-methylaniline
CID 19622888
4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene
CID 162788176
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
1-azido-2-(2,2-difluoroethoxy)-4-methylbenzene
CID 169325952
1-[2-(2,2-difluoroethoxy)-5-methylphenyl]ethanol
CID 60923086
4-methyl-2-prop-2-ynoxybenzonitrile
CID 62302638
1-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 161472614
1-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 135289795
1-fluoro-2-(2-fluoropropoxy)-4-methylbenzene
CID 134558934
2-(2,2-difluoroethoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930246

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene?
The IUPAC name of 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene (CID 155928767) is 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene?
The canonical SMILES for 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene is C#Cc1ccc(C)cc1OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene?
The InChIKey is YAEIYCQOYPETRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c1-3-9-5-4-8(2)6-10(9)14-7-11(12)13/h1,4-6,11H,7H2,2H3.
What are the key properties of 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene?
2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene has a molecular weight of 196.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene is sourced from PubChem (CID 155928767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).