1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene

C25H21F3 — CID 154720792

IUPAC1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene
SMILESFC(F)(F)CCC[C@H](C#Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H21F3/c26-25(27,28)19-7-12-22(14-13-20-8-3-1-4-9-20)24-17-15-23(16-18-24)21-10-5-2-6-11-21/h1-6,8-11,15-18,22H,7,12,19H2/t22-/m1/s1
InChIKeyWTEDKJDDKNKEED-JOCHJYFZSA-N
MW378.44 g/mol
LogP7.22
Rot. Bonds5

About 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene

1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene (PubChem CID 154720792) has the molecular formula C25H21F3 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene.

Molecular Properties

Compound Name1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene
PubChem CID154720792
Molecular FormulaC25H21F3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene
SMILESFC(F)(F)CCC[C@H](C#Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H21F3/c26-25(27,28)19-7-12-22(14-13-20-8-3-1-4-9-20)24-17-15-23(16-18-24)21-10-5-2-6-11-21/h1-6,8-11,15-18,22H,7,12,19H2/t22-/m1/s1
InChIKeyWTEDKJDDKNKEED-JOCHJYFZSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 57.22
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

(5R)-5,7-diphenylhept-6-ynenitrile
CID 138911214
[(3R)-6-methoxy-1-phenylhex-1-yn-3-yl]benzene
CID 138911269
(1S)-4,4,4-trifluoro-1-(4-phenylphenyl)butan-1-amine
CID 171228019
1,4,6-triphenylhex-5-yn-1-one
CID 166443450
1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
CID 102164234
4-phenyl-1-(4,4,4-trifluorobutyl)pyridin-1-ium iodide
CID 14178032
1-phenylhex-5-en-1-yn-3-ylbenzene
CID 11183874
1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334519
1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
(4R)-1,1-difluoro-4,6-diphenylhex-5-yn-2-one
CID 134949108
4-phenyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513665
1,1'-biphenyl;1,1,1,3,3,3-hexafluoropropane
CID 160611657

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene?
The IUPAC name of 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene (CID 154720792) is 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene.
What is the SMILES notation for 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene?
The canonical SMILES for 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene is FC(F)(F)CCC[C@H](C#Cc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene?
The InChIKey is WTEDKJDDKNKEED-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21F3/c26-25(27,28)19-7-12-22(14-13-20-8-3-1-4-9-20)24-17-15-23(16-18-24)21-10-5-2-6-11-21/h1-6,8-11,15-18,22H,7,12,19H2/t22-/m1/s1.
What are the key properties of 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene?
1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene has a molecular weight of 378.44 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene is sourced from PubChem (CID 154720792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).