3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate

C11H13F3N2O3 — CID 81318177

IUPAC3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCCCOCC(F)(F)F)nc1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)7-18-4-1-5-19-10(17)9-3-2-8(15)6-16-9/h2-3,6H,1,4-5,7,15H2
InChIKeyZCHAZISFERFQGK-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.79
Rot. Bonds6

About 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate

3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate (PubChem CID 81318177) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate
PubChem CID81318177
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCCCOCC(F)(F)F)nc1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)7-18-4-1-5-19-10(17)9-3-2-8(15)6-16-9/h2-3,6H,1,4-5,7,15H2
InChIKeyZCHAZISFERFQGK-UHFFFAOYSA-N
XLogP1.79
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 5-aminopyridine-2-carboxylate
CID 81315833
5-hydroxypentyl 5-aminopyridine-2-carboxylate
CID 81315730
6-hydroxyhexyl 5-aminopyridine-2-carboxylate
CID 104934318
cyclopropylmethyl 5-aminopyridine-2-carboxylate
CID 81316089
2-methylsulfonylethyl 5-aminopyridine-2-carboxylate
CID 81316375
2-phenylethyl 5-aminopyridine-2-carboxylate
CID 81316626
2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate
CID 119056871
2-(4-methoxyphenoxy)ethyl 5-aminopyridine-2-carboxylate
CID 81312356
2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
CID 61490469
3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61491739
3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate
CID 81395083
3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate
CID 61491638

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate (CID 81318177) is 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate is Nc1ccc(C(=O)OCCCOCC(F)(F)F)nc1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate?
The InChIKey is ZCHAZISFERFQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c12-11(13,14)7-18-4-1-5-19-10(17)9-3-2-8(15)6-16-9/h2-3,6H,1,4-5,7,15H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate?
3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate has a molecular weight of 278.23 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 5-aminopyridine-2-carboxylate is sourced from PubChem (CID 81318177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).