(3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one

C12H10Cl2F3NO — CID 102219057

IUPAC(3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCN1C(=O)[C@@](C)(CC(F)(F)F)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C12H10Cl2F3NO/c1-11(5-12(15,16)17)9-7(14)3-6(13)4-8(9)18(2)10(11)19/h3-4H,5H2,1-2H3/t11-/m0/s1
InChIKeyYQASUCWJXAUALJ-NSHDSACASA-N
MW312.12 g/mol
LogP4.18
Rot. Bonds1

About (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one

(3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one (PubChem CID 102219057) has the molecular formula C12H10Cl2F3NO and a molecular weight of 312.12 g/mol. Its IUPAC name is (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one
PubChem CID102219057
Molecular FormulaC12H10Cl2F3NO
Molecular Weight312.12 g/mol
Exact Mass311.01
IUPAC Name(3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCN1C(=O)[C@@](C)(CC(F)(F)F)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C12H10Cl2F3NO/c1-11(5-12(15,16)17)9-7(14)3-6(13)4-8(9)18(2)10(11)19/h3-4H,5H2,1-2H3/t11-/m0/s1
InChIKeyYQASUCWJXAUALJ-NSHDSACASA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The IUPAC name of (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one (CID 102219057) is (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one.
What is the SMILES notation for (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The canonical SMILES for (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one is CN1C(=O)[C@@](C)(CC(F)(F)F)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The InChIKey is YQASUCWJXAUALJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H10Cl2F3NO/c1-11(5-12(15,16)17)9-7(14)3-6(13)4-8(9)18(2)10(11)19/h3-4H,5H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one?
(3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one has a molecular weight of 312.12 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,6-dichloro-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one is sourced from PubChem (CID 102219057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).