(3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one

C10H7ClF3NO — CID 166694030

IUPAC(3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESC[C@@H]1NC(=O)c2cc(Cl)c(C(F)(F)F)cc21
InChIInChI=1S/C10H7ClF3NO/c1-4-5-2-7(10(12,13)14)8(11)3-6(5)9(16)15-4/h2-4H,1H3,(H,15,16)/t4-/m0/s1
InChIKeyGLXWBZAUVMKZFR-BYPYZUCNSA-N
MW249.62 g/mol
LogP3.16
Rot. Bonds

About (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one

(3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one (PubChem CID 166694030) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
PubChem CID166694030
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name(3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESC[C@@H]1NC(=O)c2cc(Cl)c(C(F)(F)F)cc21
InChIInChI=1S/C10H7ClF3NO/c1-4-5-2-7(10(12,13)14)8(11)3-6(5)9(16)15-4/h2-4H,1H3,(H,15,16)/t4-/m0/s1
InChIKeyGLXWBZAUVMKZFR-BYPYZUCNSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one (CID 166694030) is (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one is C[C@@H]1NC(=O)c2cc(Cl)c(C(F)(F)F)cc21.
What is the InChIKey of (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is GLXWBZAUVMKZFR-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H7ClF3NO/c1-4-5-2-7(10(12,13)14)8(11)3-6(5)9(16)15-4/h2-4H,1H3,(H,15,16)/t4-/m0/s1.
What are the key properties of (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
(3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 249.62 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166694030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).