5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one

C11H5ClF6O — CID 167432461

IUPAC5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one
SMILESO=C1CC(C(F)(F)F)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C11H5ClF6O/c12-5-1-2-6-7(3-5)9(4-8(6)19,10(13,14)15)11(16,17)18/h1-3H,4H2
InChIKeyAEPQACUDOPVEMN-UHFFFAOYSA-N
MW302.60 g/mol
LogP4.29
Rot. Bonds

About 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one

5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one (PubChem CID 167432461) has the molecular formula C11H5ClF6O and a molecular weight of 302.60 g/mol. Its IUPAC name is 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one.

Molecular Properties

Compound Name5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one
PubChem CID167432461
Molecular FormulaC11H5ClF6O
Molecular Weight302.60 g/mol
Exact Mass301.99
IUPAC Name5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one
SMILESO=C1CC(C(F)(F)F)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C11H5ClF6O/c12-5-1-2-6-7(3-5)9(4-8(6)19,10(13,14)15)11(16,17)18/h1-3H,4H2
InChIKeyAEPQACUDOPVEMN-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one?
The IUPAC name of 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one (CID 167432461) is 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one.
What is the SMILES notation for 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one?
The canonical SMILES for 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one is O=C1CC(C(F)(F)F)(C(F)(F)F)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one?
The InChIKey is AEPQACUDOPVEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF6O/c12-5-1-2-6-7(3-5)9(4-8(6)19,10(13,14)15)11(16,17)18/h1-3H,4H2.
What are the key properties of 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one?
5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one has a molecular weight of 302.60 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one is sourced from PubChem (CID 167432461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).