1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

C12H8ClF6NO — CID 155088871

IUPAC1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C[C@H](CC(F)(F)F)c2cc(Cl)ccc21)C(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-7-1-2-9-8(3-7)6(4-11(14,15)16)5-20(9)10(21)12(17,18)19/h1-3,6H,4-5H2/t6-/m0/s1
InChIKeyDSNWJYQHUWIBLZ-LURJTMIESA-N
MW331.64 g/mol
LogP4.28
Rot. Bonds1

About 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 155088871) has the molecular formula C12H8ClF6NO and a molecular weight of 331.64 g/mol. Its IUPAC name is 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
PubChem CID155088871
Molecular FormulaC12H8ClF6NO
Molecular Weight331.64 g/mol
Exact Mass331.02
IUPAC Name1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C[C@H](CC(F)(F)F)c2cc(Cl)ccc21)C(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-7-1-2-9-8(3-7)6(4-11(14,15)16)5-20(9)10(21)12(17,18)19/h1-3,6H,4-5H2/t6-/m0/s1
InChIKeyDSNWJYQHUWIBLZ-LURJTMIESA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (CID 155088871) is 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is O=C(N1C[C@H](CC(F)(F)F)c2cc(Cl)ccc21)C(F)(F)F.
What is the InChIKey of 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is DSNWJYQHUWIBLZ-LURJTMIESA-N. The full InChI is InChI=1S/C12H8ClF6NO/c13-7-1-2-9-8(3-7)6(4-11(14,15)16)5-20(9)10(21)12(17,18)19/h1-3,6H,4-5H2/t6-/m0/s1.
What are the key properties of 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 331.64 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 155088871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).