2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene

C16H11F3O2 — CID 166436384

IUPAC2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESC#Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OC
InChIInChI=1S/C16H11F3O2/c1-3-11-10-13(6-9-15(11)20-2)12-4-7-14(8-5-12)21-16(17,18)19/h1,4-10H,2H3
InChIKeyXRVSPDJQSHHYFJ-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.24
Rot. Bonds3

About 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene

2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 166436384) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID166436384
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESC#Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OC
InChIInChI=1S/C16H11F3O2/c1-3-11-10-13(6-9-15(11)20-2)12-4-7-14(8-5-12)21-16(17,18)19/h1,4-10H,2H3
InChIKeyXRVSPDJQSHHYFJ-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

4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728
4-(4-ethylphenyl)-2-ethynyl-1-methoxybenzene
CID 166436378
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 175670464
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
3-(3-ethynyl-4-methoxyphenyl)thiophene
CID 172650437
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
4-chloro-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134629678
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
[2-methoxy-5-(trifluoromethoxy)phenyl]azanide
CID 158966007
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene (CID 166436384) is 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene is C#Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OC.
What is the InChIKey of 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is XRVSPDJQSHHYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2/c1-3-11-10-13(6-9-15(11)20-2)12-4-7-14(8-5-12)21-16(17,18)19/h1,4-10H,2H3.
What are the key properties of 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene?
2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]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 2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 166436384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).