1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene

C18H14F4O2 — CID 86627692

IUPAC1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene
SMILESCc1cc(C#Cc2ccc(F)c(OCCF)c2)ccc1OC(F)F
InChIInChI=1S/C18H14F4O2/c1-12-10-13(5-7-16(12)24-18(21)22)2-3-14-4-6-15(20)17(11-14)23-9-8-19/h4-7,10-11,18H,8-9H2,1H3
InChIKeyMLJZPAWKQGFVPA-UHFFFAOYSA-N
MW338.30 g/mol
LogP4.48
Rot. Bonds5

About 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene

1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene (PubChem CID 86627692) has the molecular formula C18H14F4O2 and a molecular weight of 338.30 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene
PubChem CID86627692
Molecular FormulaC18H14F4O2
Molecular Weight338.30 g/mol
Exact Mass338.09
IUPAC Name1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene
SMILESCc1cc(C#Cc2ccc(F)c(OCCF)c2)ccc1OC(F)F
InChIInChI=1S/C18H14F4O2/c1-12-10-13(5-7-16(12)24-18(21)22)2-3-14-4-6-15(20)17(11-14)23-9-8-19/h4-7,10-11,18H,8-9H2,1H3
InChIKeyMLJZPAWKQGFVPA-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
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 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene?
The IUPAC name of 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene (CID 86627692) is 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene?
The canonical SMILES for 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene is Cc1cc(C#Cc2ccc(F)c(OCCF)c2)ccc1OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene?
The InChIKey is MLJZPAWKQGFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4O2/c1-12-10-13(5-7-16(12)24-18(21)22)2-3-14-4-6-15(20)17(11-14)23-9-8-19/h4-7,10-11,18H,8-9H2,1H3.
What are the key properties of 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene?
1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene has a molecular weight of 338.30 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene is sourced from PubChem (CID 86627692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).