5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene

C19H18F2O3 — CID 174877647

IUPAC5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(C#Cc2ccc(C(C)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C19H18F2O3/c1-19(20,21)15-9-7-13(8-10-15)5-6-14-11-16(22-2)18(24-4)17(12-14)23-3/h7-12H,1-4H3
InChIKeyXQFBFJLJXWDJJB-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.22
Rot. Bonds4

About 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene

5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene (PubChem CID 174877647) has the molecular formula C19H18F2O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
PubChem CID174877647
Molecular FormulaC19H18F2O3
Molecular Weight332.35 g/mol
Exact Mass332.12
IUPAC Name5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(C#Cc2ccc(C(C)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C19H18F2O3/c1-19(20,21)15-9-7-13(8-10-15)5-6-14-11-16(22-2)18(24-4)17(12-14)23-3/h7-12H,1-4H3
InChIKeyXQFBFJLJXWDJJB-UHFFFAOYSA-N
XLogP4.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene
CID 162611291
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene
CID 21359814
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
CID 86087482
1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
CID 56965177
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene (CID 174877647) is 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene is COc1cc(C#Cc2ccc(C(C)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene?
The InChIKey is XQFBFJLJXWDJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O3/c1-19(20,21)15-9-7-13(8-10-15)5-6-14-11-16(22-2)18(24-4)17(12-14)23-3/h7-12H,1-4H3.
What are the key properties of 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene?
5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene has a molecular weight of 332.35 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 174877647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).