1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one

C33H23F9O — CID 91147150

IUPAC1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one
SMILESO=C1C(Cc2cccc(C(F)(F)F)c2)c2ccccc2C1(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H23F9O/c34-31(35,36)23-9-3-6-20(14-23)17-27-26-12-1-2-13-28(26)30(29(27)43,18-21-7-4-10-24(15-21)32(37,38)39)19-22-8-5-11-25(16-22)33(40,41)42/h1-16,27H,17-19H2
InChIKeyQNNQKIBSGWSAPA-UHFFFAOYSA-N
MW606.53 g/mol
LogP9.38
Rot. Bonds6

About 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one

1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one (PubChem CID 91147150) has the molecular formula C33H23F9O and a molecular weight of 606.53 g/mol. Its IUPAC name is 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one.

Molecular Properties

Compound Name1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one
PubChem CID91147150
Molecular FormulaC33H23F9O
Molecular Weight606.53 g/mol
Exact Mass606.16
IUPAC Name1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one
SMILESO=C1C(Cc2cccc(C(F)(F)F)c2)c2ccccc2C1(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H23F9O/c34-31(35,36)23-9-3-6-20(14-23)17-27-26-12-1-2-13-28(26)30(29(27)43,18-21-7-4-10-24(15-21)32(37,38)39)19-22-8-5-11-25(16-22)33(40,41)42/h1-16,27H,17-19H2
InChIKeyQNNQKIBSGWSAPA-UHFFFAOYSA-N
XLogP9.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one?
The IUPAC name of 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one (CID 91147150) is 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one.
What is the SMILES notation for 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one?
The canonical SMILES for 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one is O=C1C(Cc2cccc(C(F)(F)F)c2)c2ccccc2C1(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one?
The InChIKey is QNNQKIBSGWSAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F9O/c34-31(35,36)23-9-3-6-20(14-23)17-27-26-12-1-2-13-28(26)30(29(27)43,18-21-7-4-10-24(15-21)32(37,38)39)19-22-8-5-11-25(16-22)33(40,41)42/h1-16,27H,17-19H2.
What are the key properties of 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one?
1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one has a molecular weight of 606.53 g/mol, XLogP of 9.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one is sourced from PubChem (CID 91147150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).