2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene

C17H10F4O — CID 71402760

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene
SMILESC=Cc1cc(F)c(C#Cc2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C17H10F4O/c1-2-11-9-15(18)14(16(19)10-11)8-5-12-3-6-13(7-4-12)22-17(20)21/h2-4,6-7,9-10,17H,1H2
InChIKeyBLUPQMULZROHOI-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.61
Rot. Bonds3

About 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene

2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene (PubChem CID 71402760) has the molecular formula C17H10F4O and a molecular weight of 306.26 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene
PubChem CID71402760
Molecular FormulaC17H10F4O
Molecular Weight306.26 g/mol
Exact Mass306.07
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene
SMILESC=Cc1cc(F)c(C#Cc2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C17H10F4O/c1-2-11-9-15(18)14(16(19)10-11)8-5-12-3-6-13(7-4-12)22-17(20)21/h2-4,6-7,9-10,17H,1H2
InChIKeyBLUPQMULZROHOI-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene (CID 71402760) is 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene is C=Cc1cc(F)c(C#Cc2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene?
The InChIKey is BLUPQMULZROHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4O/c1-2-11-9-15(18)14(16(19)10-11)8-5-12-3-6-13(7-4-12)22-17(20)21/h2-4,6-7,9-10,17H,1H2.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene?
2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene has a molecular weight of 306.26 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-ethenyl-1,3-difluorobenzene is sourced from PubChem (CID 71402760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).