(3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one

C16H10ClF3O — CID 125481519

IUPAC(3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H10ClF3O/c17-11-4-1-9(2-5-11)13-8-15(21)14-7-10(16(18,19)20)3-6-12(13)14/h1-7,13H,8H2/t13-/m0/s1
InChIKeyQFQAHEXKRPFGFD-ZDUSSCGKSA-N
MW310.70 g/mol
LogP5.08
Rot. Bonds1

About (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one

(3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one (PubChem CID 125481519) has the molecular formula C16H10ClF3O and a molecular weight of 310.70 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one
PubChem CID125481519
Molecular FormulaC16H10ClF3O
Molecular Weight310.70 g/mol
Exact Mass310.04
IUPAC Name(3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H10ClF3O/c17-11-4-1-9(2-5-11)13-8-15(21)14-7-10(16(18,19)20)3-6-12(13)14/h1-7,13H,8H2/t13-/m0/s1
InChIKeyQFQAHEXKRPFGFD-ZDUSSCGKSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.70
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-3-(4-fluorophenyl)-2,3-dihydroinden-1-one
CID 102058464
(3S)-3-(3-chloro-4-fluorophenyl)-2,3-dihydroinden-1-one
CID 129405671
(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
CID 89287069
(3S)-3-phenyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
CID 1488479
(3R)-3-phenyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
CID 1488478
2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 3865771
2-(4-chlorophenyl)-7-(trifluoromethyl)-1,2-dihydroquinazoline
CID 67041974
(2S)-2-(4-chlorophenyl)-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1269425
(2R)-2-(4-chlorophenyl)-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1269424
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
CID 158723516
(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
CID 6929561

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one (CID 125481519) is (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one is O=C1C[C@@H](c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The InChIKey is QFQAHEXKRPFGFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H10ClF3O/c17-11-4-1-9(2-5-11)13-8-15(21)14-7-10(16(18,19)20)3-6-12(13)14/h1-7,13H,8H2/t13-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
(3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one has a molecular weight of 310.70 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 125481519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).