(2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione

C21H17ClF3NO2 — CID 154715342

IUPAC(2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione
SMILESO=C1CCCC[C@@]12C(=O)c1cc(Cl)ccc1[C@H]2Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF3NO2/c22-13-6-9-15-16(11-13)19(28)20(10-2-1-3-17(20)27)18(15)26-14-7-4-12(5-8-14)21(23,24)25/h4-9,11,18,26H,1-3,10H2/t18-,20-/m1/s1
InChIKeyYSBCJEHJBSXALE-UYAOXDASSA-N
MW407.82 g/mol
LogP5.84
Rot. Bonds2

About (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione

(2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione (PubChem CID 154715342) has the molecular formula C21H17ClF3NO2 and a molecular weight of 407.82 g/mol. Its IUPAC name is (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione.

Molecular Properties

Compound Name(2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione
PubChem CID154715342
Molecular FormulaC21H17ClF3NO2
Molecular Weight407.82 g/mol
Exact Mass407.09
IUPAC Name(2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione
SMILESO=C1CCCC[C@@]12C(=O)c1cc(Cl)ccc1[C@H]2Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF3NO2/c22-13-6-9-15-16(11-13)19(28)20(10-2-1-3-17(20)27)18(15)26-14-7-4-12(5-8-14)21(23,24)25/h4-9,11,18,26H,1-3,10H2/t18-,20-/m1/s1
InChIKeyYSBCJEHJBSXALE-UYAOXDASSA-N
XLogP5.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione?
The IUPAC name of (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione (CID 154715342) is (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione.
What is the SMILES notation for (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione?
The canonical SMILES for (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione is O=C1CCCC[C@@]12C(=O)c1cc(Cl)ccc1[C@H]2Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione?
The InChIKey is YSBCJEHJBSXALE-UYAOXDASSA-N. The full InChI is InChI=1S/C21H17ClF3NO2/c22-13-6-9-15-16(11-13)19(28)20(10-2-1-3-17(20)27)18(15)26-14-7-4-12(5-8-14)21(23,24)25/h4-9,11,18,26H,1-3,10H2/t18-,20-/m1/s1.
What are the key properties of (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione?
(2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione has a molecular weight of 407.82 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-chloro-3-[4-(trifluoromethyl)anilino]spiro[3H-indene-2,2'-cyclohexane]-1,1'-dione is sourced from PubChem (CID 154715342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).