7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one

C12H12ClFO — CID 130993822

IUPAC7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one
SMILESCc1cc(F)c2c(c1Cl)C(=O)CC2(C)C
InChIInChI=1S/C12H12ClFO/c1-6-4-7(14)10-9(11(6)13)8(15)5-12(10,2)3/h4H,5H2,1-3H3
InChIKeyFUOCVUXZRKCZGW-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.65
Rot. Bonds

About 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one

7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one (PubChem CID 130993822) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one.

Molecular Properties

Compound Name7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one
PubChem CID130993822
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one
SMILESCc1cc(F)c2c(c1Cl)C(=O)CC2(C)C
InChIInChI=1S/C12H12ClFO/c1-6-4-7(14)10-9(11(6)13)8(15)5-12(10,2)3/h4H,5H2,1-3H3
InChIKeyFUOCVUXZRKCZGW-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one?
The IUPAC name of 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one (CID 130993822) is 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one.
What is the SMILES notation for 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one?
The canonical SMILES for 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one is Cc1cc(F)c2c(c1Cl)C(=O)CC2(C)C.
What is the InChIKey of 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one?
The InChIKey is FUOCVUXZRKCZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-6-4-7(14)10-9(11(6)13)8(15)5-12(10,2)3/h4H,5H2,1-3H3.
What are the key properties of 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one?
7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one has a molecular weight of 226.68 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one is sourced from PubChem (CID 130993822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).