1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene

C22H16F6O — CID 118536884

IUPAC1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene
SMILESC#CC(Cc1ccc(C(F)(F)F)cc1)OC(C#C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F6O/c1-3-19(13-15-5-9-17(10-6-15)21(23,24)25)29-20(4-2)14-16-7-11-18(12-8-16)22(26,27)28/h1-2,5-12,19-20H,13-14H2
InChIKeyBUBMBAUOLBQYHJ-UHFFFAOYSA-N
MW410.36 g/mol
LogP5.53
Rot. Bonds6

About 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene

1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene (PubChem CID 118536884) has the molecular formula C22H16F6O and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene
PubChem CID118536884
Molecular FormulaC22H16F6O
Molecular Weight410.36 g/mol
Exact Mass410.11
IUPAC Name1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene
SMILESC#CC(Cc1ccc(C(F)(F)F)cc1)OC(C#C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F6O/c1-3-19(13-15-5-9-17(10-6-15)21(23,24)25)29-20(4-2)14-16-7-11-18(12-8-16)22(26,27)28/h1-2,5-12,19-20H,13-14H2
InChIKeyBUBMBAUOLBQYHJ-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.53
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

2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 103147476
2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 116996850
[1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hydrazine
CID 105195282
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
dimethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]stibane
CID 87141209
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal
CID 46201312
3-ethyl-3-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 116752705
1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene
CID 63018737

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene?
The IUPAC name of 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene (CID 118536884) is 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene?
The canonical SMILES for 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene is C#CC(Cc1ccc(C(F)(F)F)cc1)OC(C#C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene?
The InChIKey is BUBMBAUOLBQYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6O/c1-3-19(13-15-5-9-17(10-6-15)21(23,24)25)29-20(4-2)14-16-7-11-18(12-8-16)22(26,27)28/h1-2,5-12,19-20H,13-14H2.
What are the key properties of 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene?
1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene has a molecular weight of 410.36 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene is sourced from PubChem (CID 118536884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).