tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride

C54H96Cl2F9N11O13 — CID 161321442

IUPACtert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride
SMILESC.C.C.CN[C@H](C)COC.COC[C@@H](C)N(C)C(=O)OC(C)(C)C.COC[C@@H](C)N(C)c1ncc(N)cc1C(F)(F)F.COC[C@@H](C)N(C)c1ncc([N+](=O)[O-])cc1C(F)(F)F.C[C@H](CO)NC(=O)OC(C)(C)C.Cl.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3O3.C11H16F3N3O.C10H21NO3.C8H17NO3.C6H2ClF3N2O2.C5H13NO.3CH4.ClH/c1-7(6-20-3)16(2)10-9(11(12,13)14)4-8(5-15-10)17(18)19;1-7(6-18-3)17(2)10-9(11(12,13)14)4-8(15)5-16-10;1-8(7-13-6)11(5)9(12)14-10(2,3)4;1-6(5-10)9-7(11)12-8(2,3)4;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;1-5(6-2)4-7-3;;;;/h4-5,7H,6H2,1-3H3;4-5,7H,6,15H2,1-3H3;8H,7H2,1-6H3;6,10H,5H2,1-4H3,(H,9,11);1-2H;5-6H,4H2,1-3H3;3*1H4;1H/t2*7-;8-;6-;;5-;;;;/m1111.1..../s1
InChIKeyQJIIYHPTUANPFI-YOMVSZBRSA-N
MW1349.31 g/mol
LogP12.65
Rot. Bonds18

About tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride

tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride (PubChem CID 161321442) has the molecular formula C54H96Cl2F9N11O13 and a molecular weight of 1349.31 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride
PubChem CID161321442
Molecular FormulaC54H96Cl2F9N11O13
Molecular Weight1349.31 g/mol
Exact Mass1347.64
IUPAC Nametert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride
SMILESC.C.C.CN[C@H](C)COC.COC[C@@H](C)N(C)C(=O)OC(C)(C)C.COC[C@@H](C)N(C)c1ncc(N)cc1C(F)(F)F.COC[C@@H](C)N(C)c1ncc([N+](=O)[O-])cc1C(F)(F)F.C[C@H](CO)NC(=O)OC(C)(C)C.Cl.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3O3.C11H16F3N3O.C10H21NO3.C8H17NO3.C6H2ClF3N2O2.C5H13NO.3CH4.ClH/c1-7(6-20-3)16(2)10-9(11(12,13)14)4-8(5-15-10)17(18)19;1-7(6-18-3)17(2)10-9(11(12,13)14)4-8(15)5-16-10;1-8(7-13-6)11(5)9(12)14-10(2,3)4;1-6(5-10)9-7(11)12-8(2,3)4;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;1-5(6-2)4-7-3;;;;/h4-5,7H,6H2,1-3H3;4-5,7H,6,15H2,1-3H3;8H,7H2,1-6H3;6,10H,5H2,1-4H3,(H,9,11);1-2H;5-6H,4H2,1-3H3;3*1H4;1H/t2*7-;8-;6-;;5-;;;;/m1111.1..../s1
InChIKeyQJIIYHPTUANPFI-YOMVSZBRSA-N
XLogP12.65
TPSA294.50 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.31
LogP ≤ 512.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride?
The IUPAC name of tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride (CID 161321442) is tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride?
The canonical SMILES for tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride is C.C.C.CN[C@H](C)COC.COC[C@@H](C)N(C)C(=O)OC(C)(C)C.COC[C@@H](C)N(C)c1ncc(N)cc1C(F)(F)F.COC[C@@H](C)N(C)c1ncc([N+](=O)[O-])cc1C(F)(F)F.C[C@H](CO)NC(=O)OC(C)(C)C.Cl.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride?
The InChIKey is QJIIYHPTUANPFI-YOMVSZBRSA-N. The full InChI is InChI=1S/C11H14F3N3O3.C11H16F3N3O.C10H21NO3.C8H17NO3.C6H2ClF3N2O2.C5H13NO.3CH4.ClH/c1-7(6-20-3)16(2)10-9(11(12,13)14)4-8(5-15-10)17(18)19;1-7(6-18-3)17(2)10-9(11(12,13)14)4-8(15)5-16-10;1-8(7-13-6)11(5)9(12)14-10(2,3)4;1-6(5-10)9-7(11)12-8(2,3)4;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;1-5(6-2)4-7-3;;;;/h4-5,7H,6H2,1-3H3;4-5,7H,6,15H2,1-3H3;8H,7H2,1-6H3;6,10H,5H2,1-4H3,(H,9,11);1-2H;5-6H,4H2,1-3H3;3*1H4;1H/t2*7-;8-;6-;;5-;;;;/m1111.1..../s1.
What are the key properties of tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride?
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride has a molecular weight of 1349.31 g/mol, XLogP of 12.65, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride is sourced from PubChem (CID 161321442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).