1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C16H15F6N5O3 — CID 2267114

IUPAC1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(NCCO)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1
InChIInChI=1S/C16H15F6N5O3/c1-8(29)9-2-4-10(5-3-9)24-13-25-12(23-6-7-28)26-14(27-13)30-11(15(17,18)19)16(20,21)22/h2-5,11,28H,6-7H2,1H3,(H2,23,24,25,26,27)
InChIKeyJBYDIXMNHVRPRH-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.09
Rot. Bonds8

About 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 2267114) has the molecular formula C16H15F6N5O3 and a molecular weight of 439.32 g/mol. Its IUPAC name is 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID2267114
Molecular FormulaC16H15F6N5O3
Molecular Weight439.32 g/mol
Exact Mass439.11
IUPAC Name1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(NCCO)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1
InChIInChI=1S/C16H15F6N5O3/c1-8(29)9-2-4-10(5-3-9)24-13-25-12(23-6-7-28)26-14(27-13)30-11(15(17,18)19)16(20,21)22/h2-5,11,28H,6-7H2,1H3,(H2,23,24,25,26,27)
InChIKeyJBYDIXMNHVRPRH-UHFFFAOYSA-N
XLogP3.09
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

(E)-3-(dimethylamino)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one
CID 137635504
1-[4-({4-[(1,1,1,3,3,3-Hexafluoropropan-2-yl)oxy]-6-(methylamino)-1,3,5-triazin-2-yl}amino)phenyl]ethanone
CID 1068750
(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155810992
1-[4-({4,6-Bis[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazin-2-yl}amino)phenyl]ethanone
CID 534216
1-[4-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)amino]phenyl]ethanone
CID 684507
1-[4-(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-ylamino)-phenyl]-ethanone
CID 1110835
4-[[4-(Pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
CID 71588874
(E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 163322778
(E)-1-[4-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 163322800
(2-{[4,6-Bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino}phenyl)(phenyl)methanone
CID 1272566
(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 155816396
1,3,5-Triazine, 2-(2-benzoylphenylamino)-4,6-bis(2,2,2-trifluoro-1-trifluoromethylethoxy)-
CID 555412

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 2267114) is 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(NCCO)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is JBYDIXMNHVRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6N5O3/c1-8(29)9-2-4-10(5-3-9)24-13-25-12(23-6-7-28)26-14(27-13)30-11(15(17,18)19)16(20,21)22/h2-5,11,28H,6-7H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 439.32 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 2267114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).