(2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one

C17H15FO — CID 138984584

IUPAC(2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one
SMILESCc1ccccc1[C@]1(C)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C17H15FO/c1-11-5-3-4-6-15(11)17(2)10-12-9-13(18)7-8-14(12)16(17)19/h3-9H,10H2,1-2H3/t17-/m0/s1
InChIKeyHOKXUONISXWKPT-KRWDZBQOSA-N
MW254.30 g/mol
LogP3.83
Rot. Bonds1

About (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one

(2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one (PubChem CID 138984584) has the molecular formula C17H15FO and a molecular weight of 254.30 g/mol. Its IUPAC name is (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one.

Molecular Properties

Compound Name(2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one
PubChem CID138984584
Molecular FormulaC17H15FO
Molecular Weight254.30 g/mol
Exact Mass254.11
IUPAC Name(2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one
SMILESCc1ccccc1[C@]1(C)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C17H15FO/c1-11-5-3-4-6-15(11)17(2)10-12-9-13(18)7-8-14(12)16(17)19/h3-9H,10H2,1-2H3/t17-/m0/s1
InChIKeyHOKXUONISXWKPT-KRWDZBQOSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one?
The IUPAC name of (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one (CID 138984584) is (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one.
What is the SMILES notation for (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one?
The canonical SMILES for (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one is Cc1ccccc1[C@]1(C)Cc2cc(F)ccc2C1=O.
What is the InChIKey of (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one?
The InChIKey is HOKXUONISXWKPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15FO/c1-11-5-3-4-6-15(11)17(2)10-12-9-13(18)7-8-14(12)16(17)19/h3-9H,10H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one?
(2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one has a molecular weight of 254.30 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-fluoro-2-methyl-2-(2-methylphenyl)-3H-inden-1-one is sourced from PubChem (CID 138984584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).