methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate

C11H13F3N2O2 — CID 79040373

IUPACmethyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCCCC(F)(F)F)ccn1
InChIInChI=1S/C11H13F3N2O2/c1-18-10(17)9-7-8(3-6-16-9)15-5-2-4-11(12,13)14/h3,6-7H,2,4-5H2,1H3,(H,15,16)
InChIKeyZBKOWLFQUUJWNQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.62
Rot. Bonds5

About methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate

methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate (PubChem CID 79040373) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
PubChem CID79040373
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Namemethyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCCCC(F)(F)F)ccn1
InChIInChI=1S/C11H13F3N2O2/c1-18-10(17)9-7-8(3-6-16-9)15-5-2-4-11(12,13)14/h3,6-7H,2,4-5H2,1H3,(H,15,16)
InChIKeyZBKOWLFQUUJWNQ-UHFFFAOYSA-N
XLogP2.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methylsulfanylpropylamino)pyridine-2-carboxylate
CID 66286681
methyl 4-[3-(dimethylamino)propylamino]pyridine-2-carboxylate
CID 66284614
7-[(2-methoxycarbonyl-4-pyridinyl)amino]heptanoic acid
CID 66290880
methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate
CID 115657520
methyl 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridine-2-carboxylate
CID 113243750
methyl 4-(2-methylsulfanylethylamino)pyridine-2-carboxylate
CID 66286478
methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate
CID 114384333
methyl 4-[2-(2-methoxyethylamino)ethylamino]pyridine-2-carboxylate
CID 83029565
methyl 4-[(2-ethyl-2-hydroxybutyl)amino]pyridine-2-carboxylate
CID 66285885
methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate
CID 115306769
methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate
CID 66286043
methyl 4-(benzylamino)pyridine-2-carboxylate
CID 66008646

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate (CID 79040373) is methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate is COC(=O)c1cc(NCCCC(F)(F)F)ccn1.
What is the InChIKey of methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate?
The InChIKey is ZBKOWLFQUUJWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-18-10(17)9-7-8(3-6-16-9)15-5-2-4-11(12,13)14/h3,6-7H,2,4-5H2,1H3,(H,15,16).
What are the key properties of methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate?
methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate has a molecular weight of 262.23 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate is sourced from PubChem (CID 79040373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).