4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine

C12H16F3N3O2 — CID 106748041

IUPAC4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCOC1(CNc2cc(C(F)(F)F)ncc2N)CCOC1
InChIInChI=1S/C12H16F3N3O2/c1-19-11(2-3-20-7-11)6-18-9-4-10(12(13,14)15)17-5-8(9)16/h4-5H,2-3,6-7,16H2,1H3,(H,17,18)
InChIKeyYXFKFPOHYAREOU-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.90
Rot. Bonds4

About 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine

4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine (PubChem CID 106748041) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine
PubChem CID106748041
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCOC1(CNc2cc(C(F)(F)F)ncc2N)CCOC1
InChIInChI=1S/C12H16F3N3O2/c1-19-11(2-3-20-7-11)6-18-9-4-10(12(13,14)15)17-5-8(9)16/h4-5H,2-3,6-7,16H2,1H3,(H,17,18)
InChIKeyYXFKFPOHYAREOU-UHFFFAOYSA-N
XLogP1.90
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine?
The IUPAC name of 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine (CID 106748041) is 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine.
What is the SMILES notation for 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine?
The canonical SMILES for 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine is COC1(CNc2cc(C(F)(F)F)ncc2N)CCOC1.
What is the InChIKey of 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine?
The InChIKey is YXFKFPOHYAREOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-19-11(2-3-20-7-11)6-18-9-4-10(12(13,14)15)17-5-8(9)16/h4-5H,2-3,6-7,16H2,1H3,(H,17,18).
What are the key properties of 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine?
4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine has a molecular weight of 291.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine is sourced from PubChem (CID 106748041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).