4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one

C11H10ClF3O — CID 22173336

IUPAC4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one
SMILESCC1(Cl)C=CC=C2C(=O)C(C(F)(F)F)CC21
InChIInChI=1S/C11H10ClF3O/c1-10(12)4-2-3-6-7(10)5-8(9(6)16)11(13,14)15/h2-4,7-8H,5H2,1H3
InChIKeyWRTQQRMQOJECKA-UHFFFAOYSA-N
MW250.65 g/mol
LogP3.25
Rot. Bonds

About 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one

4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one (PubChem CID 22173336) has the molecular formula C11H10ClF3O and a molecular weight of 250.65 g/mol. Its IUPAC name is 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one.

Molecular Properties

Compound Name4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one
PubChem CID22173336
Molecular FormulaC11H10ClF3O
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one
SMILESCC1(Cl)C=CC=C2C(=O)C(C(F)(F)F)CC21
InChIInChI=1S/C11H10ClF3O/c1-10(12)4-2-3-6-7(10)5-8(9(6)16)11(13,14)15/h2-4,7-8H,5H2,1H3
InChIKeyWRTQQRMQOJECKA-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one?
The IUPAC name of 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one (CID 22173336) is 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one.
What is the SMILES notation for 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one?
The canonical SMILES for 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one is CC1(Cl)C=CC=C2C(=O)C(C(F)(F)F)CC21.
What is the InChIKey of 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one?
The InChIKey is WRTQQRMQOJECKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O/c1-10(12)4-2-3-6-7(10)5-8(9(6)16)11(13,14)15/h2-4,7-8H,5H2,1H3.
What are the key properties of 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one?
4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one has a molecular weight of 250.65 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one is sourced from PubChem (CID 22173336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).