1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene

C16H8F6O — CID 166611458

IUPAC1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
SMILESC#Cc1cc(-c2cccc(OC(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6O/c1-2-10-6-12(8-13(7-10)15(17,18)19)11-4-3-5-14(9-11)23-16(20,21)22/h1,3-9H
InChIKeyXEIWJIZTZZGSDC-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.25
Rot. Bonds2

About 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene

1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene (PubChem CID 166611458) has the molecular formula C16H8F6O and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
PubChem CID166611458
Molecular FormulaC16H8F6O
Molecular Weight330.23 g/mol
Exact Mass330.05
IUPAC Name1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
SMILESC#Cc1cc(-c2cccc(OC(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6O/c1-2-10-6-12(8-13(7-10)15(17,18)19)11-4-3-5-14(9-11)23-16(20,21)22/h1,3-9H
InChIKeyXEIWJIZTZZGSDC-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.25
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

1-methyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 169072366
[3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methanamine
CID 156612410
2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene
CID 171393341
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 175670464
1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
CID 175670443
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 171365458
2-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514248
1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene
CID 150339707

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene?
The IUPAC name of 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene (CID 166611458) is 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene is C#Cc1cc(-c2cccc(OC(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene?
The InChIKey is XEIWJIZTZZGSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O/c1-2-10-6-12(8-13(7-10)15(17,18)19)11-4-3-5-14(9-11)23-16(20,21)22/h1,3-9H.
What are the key properties of 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene?
1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene has a molecular weight of 330.23 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 166611458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).