(3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one

C20H16F6O — CID 56948065

IUPAC(3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(C[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H16F6O/c21-19(22,23)16-6-2-5-14(10-16)17(20(24,25)26)11-18(27)15-8-7-12-3-1-4-13(12)9-15/h2,5-10,17H,1,3-4,11H2/t17-/m0/s1
InChIKeyNALWOIZCOYXJHM-KRWDZBQOSA-N
MW386.34 g/mol
LogP6.11
Rot. Bonds4

About (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one

(3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 56948065) has the molecular formula C20H16F6O and a molecular weight of 386.34 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID56948065
Molecular FormulaC20H16F6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name(3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(C[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H16F6O/c21-19(22,23)16-6-2-5-14(10-16)17(20(24,25)26)11-18(27)15-8-7-12-3-1-4-13(12)9-15/h2,5-10,17H,1,3-4,11H2/t17-/m0/s1
InChIKeyNALWOIZCOYXJHM-KRWDZBQOSA-N
XLogP6.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
CID 20509536
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021240
2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 70167994
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpentan-1-one
CID 114873977
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 9021239
1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323206
4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
CID 154093676
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide
CID 123632016
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579065
2-(2,3-dichlorophenyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 107311672

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one (CID 56948065) is (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one is O=C(C[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F)c1ccc2c(c1)CCC2.
What is the InChIKey of (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is NALWOIZCOYXJHM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16F6O/c21-19(22,23)16-6-2-5-14(10-16)17(20(24,25)26)11-18(27)15-8-7-12-3-1-4-13(12)9-15/h2,5-10,17H,1,3-4,11H2/t17-/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one?
(3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 386.34 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 56948065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).