(1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene

C22H15F3O — CID 134949027

IUPAC(1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)[C@H](c2ccccc2)OC=C3)cc1
InChIInChI=1S/C22H15F3O/c23-22(24,25)19-10-8-15(9-11-19)18-7-6-16-12-13-26-21(20(16)14-18)17-4-2-1-3-5-17/h1-14,21H/t21-/m0/s1
InChIKeyHYGOPBGJUSEKKJ-NRFANRHFSA-N
MW352.36 g/mol
LogP6.46
Rot. Bonds2

About (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene

(1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene (PubChem CID 134949027) has the molecular formula C22H15F3O and a molecular weight of 352.36 g/mol. Its IUPAC name is (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene.

Molecular Properties

Compound Name(1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene
PubChem CID134949027
Molecular FormulaC22H15F3O
Molecular Weight352.36 g/mol
Exact Mass352.11
IUPAC Name(1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)[C@H](c2ccccc2)OC=C3)cc1
InChIInChI=1S/C22H15F3O/c23-22(24,25)19-10-8-15(9-11-19)18-7-6-16-12-13-26-21(20(16)14-18)17-4-2-1-3-5-17/h1-14,21H/t21-/m0/s1
InChIKeyHYGOPBGJUSEKKJ-NRFANRHFSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.36
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene?
The IUPAC name of (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene (CID 134949027) is (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene.
What is the SMILES notation for (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene?
The canonical SMILES for (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene is FC(F)(F)c1ccc(-c2ccc3c(c2)[C@H](c2ccccc2)OC=C3)cc1.
What is the InChIKey of (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene?
The InChIKey is HYGOPBGJUSEKKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H15F3O/c23-22(24,25)19-10-8-15(9-11-19)18-7-6-16-12-13-26-21(20(16)14-18)17-4-2-1-3-5-17/h1-14,21H/t21-/m0/s1.
What are the key properties of (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene?
(1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene has a molecular weight of 352.36 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-7-[4-(trifluoromethyl)phenyl]-1H-isochromene is sourced from PubChem (CID 134949027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).