tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine

C36H44F12N12O4 — CID 158591909

IUPACtert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCC(C)(C)OC(=O)Nc1cnc(C(F)(F)F)cc1N.CN(C(=O)OC(C)(C)C)c1cnc(C(F)(F)F)cc1N.CNc1cnc(C(F)(F)F)cc1N.Nc1cnc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3N3O2.C11H14F3N3O2.C7H8F3N3.C6H6F3N3/c1-11(2,3)20-10(19)18(4)8-6-17-9(5-7(8)16)12(13,14)15;1-10(2,3)19-9(18)17-7-5-16-8(4-6(7)15)11(12,13)14;1-12-5-3-13-6(2-4(5)11)7(8,9)10;7-6(8,9)5-1-3(10)4(11)2-12-5/h5-6H,1-4H3,(H2,16,17);4-5H,1-3H3,(H2,15,16)(H,17,18);2-3,12H,1H3,(H2,11,13);1-2H,11H2,(H2,10,12)
InChIKeyHUNXYHFHNBNFEB-UHFFFAOYSA-N
MW936.80 g/mol
LogP9.07
Rot. Bonds3

About tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine

tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine (PubChem CID 158591909) has the molecular formula C36H44F12N12O4 and a molecular weight of 936.80 g/mol. Its IUPAC name is tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Nametert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine
PubChem CID158591909
Molecular FormulaC36H44F12N12O4
Molecular Weight936.80 g/mol
Exact Mass936.34
IUPAC Nametert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCC(C)(C)OC(=O)Nc1cnc(C(F)(F)F)cc1N.CN(C(=O)OC(C)(C)C)c1cnc(C(F)(F)F)cc1N.CNc1cnc(C(F)(F)F)cc1N.Nc1cnc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3N3O2.C11H14F3N3O2.C7H8F3N3.C6H6F3N3/c1-11(2,3)20-10(19)18(4)8-6-17-9(5-7(8)16)12(13,14)15;1-10(2,3)19-9(18)17-7-5-16-8(4-6(7)15)11(12,13)14;1-12-5-3-13-6(2-4(5)11)7(8,9)10;7-6(8,9)5-1-3(10)4(11)2-12-5/h5-6H,1-4H3,(H2,16,17);4-5H,1-3H3,(H2,15,16)(H,17,18);2-3,12H,1H3,(H2,11,13);1-2H,11H2,(H2,10,12)
InChIKeyHUNXYHFHNBNFEB-UHFFFAOYSA-N
XLogP9.07
TPSA261.56 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500936.80
LogP ≤ 59.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine?
The IUPAC name of tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine (CID 158591909) is tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine.
What is the SMILES notation for tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine?
The canonical SMILES for tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine is CC(C)(C)OC(=O)Nc1cnc(C(F)(F)F)cc1N.CN(C(=O)OC(C)(C)C)c1cnc(C(F)(F)F)cc1N.CNc1cnc(C(F)(F)F)cc1N.Nc1cnc(C(F)(F)F)cc1N.
What is the InChIKey of tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine?
The InChIKey is HUNXYHFHNBNFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2.C11H14F3N3O2.C7H8F3N3.C6H6F3N3/c1-11(2,3)20-10(19)18(4)8-6-17-9(5-7(8)16)12(13,14)15;1-10(2,3)19-9(18)17-7-5-16-8(4-6(7)15)11(12,13)14;1-12-5-3-13-6(2-4(5)11)7(8,9)10;7-6(8,9)5-1-3(10)4(11)2-12-5/h5-6H,1-4H3,(H2,16,17);4-5H,1-3H3,(H2,15,16)(H,17,18);2-3,12H,1H3,(H2,11,13);1-2H,11H2,(H2,10,12).
What are the key properties of tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine?
tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine has a molecular weight of 936.80 g/mol, XLogP of 9.07, 3 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine is sourced from PubChem (CID 158591909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).