N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine

C17H16F4N2O2 — CID 133370716

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCC(C)C(Nc1c(F)c(F)nc(F)c1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16F4N2O2/c1-8(2)14(9-3-4-10-11(7-9)25-6-5-24-10)22-15-12(18)16(20)23-17(21)13(15)19/h3-4,7-8,14H,5-6H2,1-2H3,(H,22,23)
InChIKeyGLYSPWWJPIHDNO-UHFFFAOYSA-N
MW356.32 g/mol
LogP4.22
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine (PubChem CID 133370716) has the molecular formula C17H16F4N2O2 and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine
PubChem CID133370716
Molecular FormulaC17H16F4N2O2
Molecular Weight356.32 g/mol
Exact Mass356.11
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCC(C)C(Nc1c(F)c(F)nc(F)c1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16F4N2O2/c1-8(2)14(9-3-4-10-11(7-9)25-6-5-24-10)22-15-12(18)16(20)23-17(21)13(15)19/h3-4,7-8,14H,5-6H2,1-2H3,(H,22,23)
InChIKeyGLYSPWWJPIHDNO-UHFFFAOYSA-N
XLogP4.22
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133431836
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,6-difluoroaniline
CID 43123968
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile
CID 60605223
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridine-3-carboxylate
CID 133431834
4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
CID 133303020
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427422

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine (CID 133370716) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine is CC(C)C(Nc1c(F)c(F)nc(F)c1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine?
The InChIKey is GLYSPWWJPIHDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O2/c1-8(2)14(9-3-4-10-11(7-9)25-6-5-24-10)22-15-12(18)16(20)23-17(21)13(15)19/h3-4,7-8,14H,5-6H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine has a molecular weight of 356.32 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine is sourced from PubChem (CID 133370716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).