1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene

C16H11F3 — CID 102334519

IUPAC1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene
SMILESFC(F)(F)CC#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H11F3/c17-16(18,19)12-4-5-13-8-10-15(11-9-13)14-6-2-1-3-7-14/h1-3,6-11H,12H2
InChIKeyYHCRJYURJPOICP-UHFFFAOYSA-N
MW260.26 g/mol
LogP4.66
Rot. Bonds1

About 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene

1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene (PubChem CID 102334519) has the molecular formula C16H11F3 and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene.

Molecular Properties

Compound Name1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene
PubChem CID102334519
Molecular FormulaC16H11F3
Molecular Weight260.26 g/mol
Exact Mass260.08
IUPAC Name1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene
SMILESFC(F)(F)CC#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H11F3/c17-16(18,19)12-4-5-13-8-10-15(11-9-13)14-6-2-1-3-7-14/h1-3,6-11H,12H2
InChIKeyYHCRJYURJPOICP-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1-phenyl-4-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164683205
1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334510
1,1'-biphenyl;1,1,1,3,3,3-hexafluoropropane
CID 160611657
1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane
CID 164526566
6-(4-phenylphenyl)hex-5-ynoic acid
CID 15588906
3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene
CID 100928911
1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
CID 126725710
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate
CID 139611466
1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene
CID 154720792

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene?
The IUPAC name of 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene (CID 102334519) is 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene.
What is the SMILES notation for 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene?
The canonical SMILES for 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene is FC(F)(F)CC#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene?
The InChIKey is YHCRJYURJPOICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3/c17-16(18,19)12-4-5-13-8-10-15(11-9-13)14-6-2-1-3-7-14/h1-3,6-11H,12H2.
What are the key properties of 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene?
1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene has a molecular weight of 260.26 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene is sourced from PubChem (CID 102334519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).