acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine

C114H126Br2ClF18N3O17 — CID 159761096

About acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine

acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 159761096) has the molecular formula C114H126Br2ClF18N3O17 and a molecular weight of 2347.49 g/mol. Its IUPAC name is acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

• Compound Name: acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine
• PubChem CID: 159761096
• Molecular Formula: C114H126Br2ClF18N3O17
• Molecular Weight: 2347.49 g/mol
• Exact Mass: 2343.69
• IUPAC Name: acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine
• SMILES: C=CC(=O)OC.CC(=O)CC1CCc2cc(/C=C/C(=O)CC(c3cccc(C(F)(F)F)c3)C(F)(F)F)ccc21.CC(=O)Cl.CC(C)(C)OC(=O)CC1CCc2cc(/C=C/C(=O)O)ccc21.CC(C)(C)OC(=O)CC1CCc2cc(Br)ccc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC(c1cccc(C(F)(F)F)c1)C(F)(F)F.NC1CCc2cc(/C=C/C(=O)CC(c3cccc(C(F)(F)F)c3)C(F)(F)F)ccc21.NC1CCc2cc(Br)ccc21
• InChI: InChI=1S/C25H22F6O2.C22H19F6NO.C18H22O4.C15H19BrO2.C10H18O5.C9H10BrN.C9H7F6N.C4H6O2.C2H3ClO/c1-15(32)11-17-7-8-18-12-16(6-10-22(17)18)5-9-21(33)14-23(25(29,30)31)19-3-2-4-20(13-19)24(26,27)28;23-21(24,25)16-3-1-2-15(11-16)19(22(26,27)28)12-17(30)7-4-13-5-8-18-14(10-13)6-9-20(18)29;1-18(2,3)22-17(21)11-14-7-6-13-10-12(4-8-15(13)14)5-9-16(19)20;1-15(2,3)18-14(17)9-11-5-4-10-8-12(16)6-7-13(10)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-7-2-3-8-6(5-7)1-4-9(8)11;10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15;1-3-4(5)6-2;1-2(3)4/h2-6,9-10,12-13,17,23H,7-8,11,14H2,1H3;1-5,7-8,10-11,19-20H,6,9,12,29H2;4-5,8-10,14H,6-7,11H2,1-3H3,(H,19,20);6-8,11H,4-5,9H2,1-3H3;1-6H3;2-3,5,9H,1,4,11H2;1-4,7H,16H2;3H,1H2,2H3;1H3/b9-5+;7-4+;9-5+
• InChIKey: NEWUXVPOPRIMBB-QQGJHTOHSA-N
• XLogP: 30.41
• TPSA: 324.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2347.49
LogP ≤ 5	30.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine?

The IUPAC name of acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 159761096) is acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine.

What is the SMILES notation for acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine?

The canonical SMILES for acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine is C=CC(=O)OC.CC(=O)CC1CCc2cc(/C=C/C(=O)CC(c3cccc(C(F)(F)F)c3)C(F)(F)F)ccc21.CC(=O)Cl.CC(C)(C)OC(=O)CC1CCc2cc(/C=C/C(=O)O)ccc21.CC(C)(C)OC(=O)CC1CCc2cc(Br)ccc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC(c1cccc(C(F)(F)F)c1)C(F)(F)F.NC1CCc2cc(/C=C/C(=O)CC(c3cccc(C(F)(F)F)c3)C(F)(F)F)ccc21.NC1CCc2cc(Br)ccc21.

What is the InChIKey of acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine?

The InChIKey is NEWUXVPOPRIMBB-QQGJHTOHSA-N. The full InChI is InChI=1S/C25H22F6O2.C22H19F6NO.C18H22O4.C15H19BrO2.C10H18O5.C9H10BrN.C9H7F6N.C4H6O2.C2H3ClO/c1-15(32)11-17-7-8-18-12-16(6-10-22(17)18)5-9-21(33)14-23(25(29,30)31)19-3-2-4-20(13-19)24(26,27)28;23-21(24,25)16-3-1-2-15(11-16)19(22(26,27)28)12-17(30)7-4-13-5-8-18-14(10-13)6-9-20(18)29;1-18(2,3)22-17(21)11-14-7-6-13-10-12(4-8-15(13)14)5-9-16(19)20;1-15(2,3)18-14(17)9-11-5-4-10-8-12(16)6-7-13(10)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-7-2-3-8-6(5-7)1-4-9(8)11;10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15;1-3-4(5)6-2;1-2(3)4/h2-6,9-10,12-13,17,23H,7-8,11,14H2,1H3;1-5,7-8,10-11,19-20H,6,9,12,29H2;4-5,8-10,14H,6-7,11H2,1-3H3,(H,19,20);6-8,11H,4-5,9H2,1-3H3;1-6H3;2-3,5,9H,1,4,11H2;1-4,7H,16H2;3H,1H2,2H3;1H3/b9-5+;7-4+;9-5+;;;;;;.

What are the key properties of acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine?

acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 2347.49 g/mol, XLogP of 30.41, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;(E)-1-(1-amino-2,3-dihydro-1H-inden-5-yl)-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl 2-(5-bromo-2,3-dihydro-1H-inden-1-yl)acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl prop-2-enoate;(E)-6,6,6-trifluoro-1-[1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 159761096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).