ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine

C21H25Cl3F6N4O4 — CID 162106667

IUPACethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine
SMILESC.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F.NCC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2.C8H7Cl2NO2.C2H4F3N.CH4/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;1-2-13-8(12)5-4-11-7(10)3-6(5)9;3-2(4,5)1-6;/h3-4H,2,5H2,1H3,(H,15,16);3-4H,2H2,1H3;1,6H2;1H4
InChIKeyZFPGDENZMFVOMR-UHFFFAOYSA-N
MW617.80 g/mol
LogP6.59
Rot. Bonds6

About ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine

ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine (PubChem CID 162106667) has the molecular formula C21H25Cl3F6N4O4 and a molecular weight of 617.80 g/mol. Its IUPAC name is ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Nameethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine
PubChem CID162106667
Molecular FormulaC21H25Cl3F6N4O4
Molecular Weight617.80 g/mol
Exact Mass616.08
IUPAC Nameethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine
SMILESC.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F.NCC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2.C8H7Cl2NO2.C2H4F3N.CH4/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;1-2-13-8(12)5-4-11-7(10)3-6(5)9;3-2(4,5)1-6;/h3-4H,2,5H2,1H3,(H,15,16);3-4H,2H2,1H3;1,6H2;1H4
InChIKeyZFPGDENZMFVOMR-UHFFFAOYSA-N
XLogP6.59
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-amino-6-chloro-5-fluoronicotinate
CID 154644444
({2-[2-(2-Chloropyridine-3-carbonyloxy)acetamido]ethyl}carbamoyl)methyl 2-chloropyridine-3-carboxylate
CID 24818237
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
3-Pyridinecarboxylic acid, (5-chloro-3-pyridinyl)methyl ester
CID 211895
3-Pyridinecarboxylic acid, 5-chloro-, 3-pyridinylmethyl ester
CID 211897
Ethyl 6-chloro-4-hydrazinylpyridine-3-carboxylate
CID 56773840
Methyl 4-amino-6-chloropyridine-3-carboxylate
CID 70700550
({2-[2-(6-Chloropyridine-3-carbonyloxy)acetamido]ethyl}carbamoyl)methyl 6-chloropyridine-3-carboxylate
CID 24981962
Methyl 6-fluoro-4-(methylamino)pyridine-3-carboxylate
CID 134817351
Ethyl 6-chloro-4-(ethylamino)nicotinate
CID 58009151
1,1-Dimethylethyl 2-chloro-4-(((1,1-dimethylethoxy)carbonyl)amino)-3-pyridinecarboxylate
CID 58093081
1,1-Dimethylethyl 6-chloro-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-pyridinecarboxylate
CID 58093265

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine?
The IUPAC name of ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine (CID 162106667) is ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine.
What is the SMILES notation for ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine?
The canonical SMILES for ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine is C.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F.NCC(F)(F)F.
What is the InChIKey of ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine?
The InChIKey is ZFPGDENZMFVOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2.C8H7Cl2NO2.C2H4F3N.CH4/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;1-2-13-8(12)5-4-11-7(10)3-6(5)9;3-2(4,5)1-6;/h3-4H,2,5H2,1H3,(H,15,16);3-4H,2H2,1H3;1,6H2;1H4.
What are the key properties of ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine?
ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine has a molecular weight of 617.80 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine is sourced from PubChem (CID 162106667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).