1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene

C16H11F3O2 — CID 175670464

IUPAC1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
SMILESC#Cc1cc(OC(F)(F)F)cc(-c2ccc(OC)cc2)c1
InChIInChI=1S/C16H11F3O2/c1-3-11-8-13(10-15(9-11)21-16(17,18)19)12-4-6-14(20-2)7-5-12/h1,4-10H,2H3
InChIKeyDBNGEIUQWJJNHZ-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.24
Rot. Bonds3

About 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene

1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene (PubChem CID 175670464) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
PubChem CID175670464
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
SMILESC#Cc1cc(OC(F)(F)F)cc(-c2ccc(OC)cc2)c1
InChIInChI=1S/C16H11F3O2/c1-3-11-8-13(10-15(9-11)21-16(17,18)19)12-4-6-14(20-2)7-5-12/h1,4-10H,2H3
InChIKeyDBNGEIUQWJJNHZ-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene
CID 171367745
1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
CID 175670443
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728
2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene
CID 166436384
1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 166611458
3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine
CID 89404596
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
CID 90343137
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene (CID 175670464) is 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene is C#Cc1cc(OC(F)(F)F)cc(-c2ccc(OC)cc2)c1.
What is the InChIKey of 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene?
The InChIKey is DBNGEIUQWJJNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2/c1-3-11-8-13(10-15(9-11)21-16(17,18)19)12-4-6-14(20-2)7-5-12/h1,4-10H,2H3.
What are the key properties of 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene?
1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene has a molecular weight of 292.26 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 175670464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).