4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine

C13H10F3N3O2 — CID 106747183

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESNc1cnc(C(F)(F)F)cc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)12-4-9(8(17)5-18-12)19-7-1-2-10-11(3-7)21-6-20-10/h1-5H,6,17H2,(H,18,19)
InChIKeyRLAZDNOALUYVBV-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.15
Rot. Bonds2

About 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine

4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine (PubChem CID 106747183) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
PubChem CID106747183
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESNc1cnc(C(F)(F)F)cc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)12-4-9(8(17)5-18-12)19-7-1-2-10-11(3-7)21-6-20-10/h1-5H,6,17H2,(H,18,19)
InChIKeyRLAZDNOALUYVBV-UHFFFAOYSA-N
XLogP3.15
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
6-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
CID 104711408
5-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)pyridine
CID 154715537
3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide
CID 43153447
5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
CID 81440039
4-N-(2-bromo-4-chlorophenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747938
4-N-(3-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747254
1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
CID 96667508
N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766946

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine (CID 106747183) is 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine is Nc1cnc(C(F)(F)F)cc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The InChIKey is RLAZDNOALUYVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)12-4-9(8(17)5-18-12)19-7-1-2-10-11(3-7)21-6-20-10/h1-5H,6,17H2,(H,18,19).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine has a molecular weight of 297.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine is sourced from PubChem (CID 106747183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).