(E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine

C12H16F2N4O2 — CID 142393188

IUPAC(E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine
SMILESN/C=C(/N)C(N)c1cc2c(cc1OC(F)F)NCCO2
InChIInChI=1S/C12H16F2N4O2/c13-12(14)20-9-4-8-10(19-2-1-18-8)3-6(9)11(17)7(16)5-15/h3-5,11-12,18H,1-2,15-17H2/b7-5+
InChIKeyIXTTYAORVJUBKU-FNORWQNLSA-N
MW286.28 g/mol
LogP0.85
Rot. Bonds4

About (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine

(E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine (PubChem CID 142393188) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine.

Molecular Properties

Compound Name(E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine
PubChem CID142393188
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine
SMILESN/C=C(/N)C(N)c1cc2c(cc1OC(F)F)NCCO2
InChIInChI=1S/C12H16F2N4O2/c13-12(14)20-9-4-8-10(19-2-1-18-8)3-6(9)11(17)7(16)5-15/h3-5,11-12,18H,1-2,15-17H2/b7-5+
InChIKeyIXTTYAORVJUBKU-FNORWQNLSA-N
XLogP0.85
TPSA108.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine?
The IUPAC name of (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine (CID 142393188) is (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine.
What is the SMILES notation for (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine?
The canonical SMILES for (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine is N/C=C(/N)C(N)c1cc2c(cc1OC(F)F)NCCO2.
What is the InChIKey of (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine?
The InChIKey is IXTTYAORVJUBKU-FNORWQNLSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c13-12(14)20-9-4-8-10(19-2-1-18-8)3-6(9)11(17)7(16)5-15/h3-5,11-12,18H,1-2,15-17H2/b7-5+.
What are the key properties of (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine?
(E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine has a molecular weight of 286.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]prop-1-ene-1,2,3-triamine is sourced from PubChem (CID 142393188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).