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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Related Compounds

2-[2-(3,4-difluorophenyl)ethynyl]-5-ethenyl-1,3-difluorobenzene
CID 71402744
6-[2-(4-ethenyl-2,6-difluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139846771
1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
CID 59790322
5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 71402750
3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine
CID 70822444
2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869426
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
4-(difluoromethoxy)-2,6-difluorobenzonitrile
CID 53417928
1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
CID 143431890
4-(difluoromethoxy)benzaldehyde
CID 2736986
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
1-ethenyl-4-[2-(3-fluorophenyl)ethynyl]benzene
CID 89140040

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).