(3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine

C60H68Br2ClFN6O3 — CID 89346706

IUPAC(3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
SMILESN[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Br)cc2)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Cl)cc2Br)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(F)cc2)C1
InChIInChI=1S/C20H22BrClN2O.C20H23BrN2O.C20H23FN2O/c21-17-11-14(22)7-8-19(17)25-20-16-6-2-1-4-13(16)10-18(20)24-9-3-5-15(23)12-24;2*21-15-7-9-17(10-8-15)24-20-18-6-2-1-4-14(18)12-19(20)23-11-3-5-16(22)13-23/h1-2,4,6-8,11,15,18,20H,3,5,9-10,12,23H2;2*1-2,4,6-10,16,19-20H,3,5,11-13,22H2/t15-,18-,20-;2*16-,19-,20-/m111/s1
InChIKeyFJYFQOLXUDDIAG-COYQQVFGSA-N
MW1135.50 g/mol
LogP11.78
Rot. Bonds9

About (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine

(3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine (PubChem CID 89346706) has the molecular formula C60H68Br2ClFN6O3 and a molecular weight of 1135.50 g/mol. Its IUPAC name is (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
PubChem CID89346706
Molecular FormulaC60H68Br2ClFN6O3
Molecular Weight1135.50 g/mol
Exact Mass1132.34
IUPAC Name(3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
SMILESN[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Br)cc2)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Cl)cc2Br)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(F)cc2)C1
InChIInChI=1S/C20H22BrClN2O.C20H23BrN2O.C20H23FN2O/c21-17-11-14(22)7-8-19(17)25-20-16-6-2-1-4-13(16)10-18(20)24-9-3-5-15(23)12-24;2*21-15-7-9-17(10-8-15)24-20-18-6-2-1-4-14(18)12-19(20)23-11-3-5-16(22)13-23/h1-2,4,6-8,11,15,18,20H,3,5,9-10,12,23H2;2*1-2,4,6-10,16,19-20H,3,5,11-13,22H2/t15-,18-,20-;2*16-,19-,20-/m111/s1
InChIKeyFJYFQOLXUDDIAG-COYQQVFGSA-N
XLogP11.78
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.50
LogP ≤ 511.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The IUPAC name of (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine (CID 89346706) is (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine is N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Br)cc2)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Cl)cc2Br)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(F)cc2)C1.
What is the InChIKey of (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The InChIKey is FJYFQOLXUDDIAG-COYQQVFGSA-N. The full InChI is InChI=1S/C20H22BrClN2O.C20H23BrN2O.C20H23FN2O/c21-17-11-14(22)7-8-19(17)25-20-16-6-2-1-4-13(16)10-18(20)24-9-3-5-15(23)12-24;2*21-15-7-9-17(10-8-15)24-20-18-6-2-1-4-14(18)12-19(20)23-11-3-5-16(22)13-23/h1-2,4,6-8,11,15,18,20H,3,5,9-10,12,23H2;2*1-2,4,6-10,16,19-20H,3,5,11-13,22H2/t15-,18-,20-;2*16-,19-,20-/m111/s1.
What are the key properties of (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
(3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine has a molecular weight of 1135.50 g/mol, XLogP of 11.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine is sourced from PubChem (CID 89346706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).