5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C13H11F6N3O3 — CID 137462705

IUPAC5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NCC(O)C(F)(F)F)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C13H11F6N3O3/c14-12(15,16)7-3-6(9-5-25-11(24)22-21-9)1-2-8(7)20-4-10(23)13(17,18)19/h1-3,10,20,23H,4-5H2,(H,22,24)
InChIKeyHETJACRWUIMVMX-UHFFFAOYSA-N
MW371.24 g/mol
LogP2.48
Rot. Bonds4

About 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462705) has the molecular formula C13H11F6N3O3 and a molecular weight of 371.24 g/mol. Its IUPAC name is 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462705
Molecular FormulaC13H11F6N3O3
Molecular Weight371.24 g/mol
Exact Mass371.07
IUPAC Name5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NCC(O)C(F)(F)F)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C13H11F6N3O3/c14-12(15,16)7-3-6(9-5-25-11(24)22-21-9)1-2-8(7)20-4-10(23)13(17,18)19/h1-3,10,20,23H,4-5H2,(H,22,24)
InChIKeyHETJACRWUIMVMX-UHFFFAOYSA-N
XLogP2.48
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462705) is 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(NCC(O)C(F)(F)F)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is HETJACRWUIMVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O3/c14-12(15,16)7-3-6(9-5-25-11(24)22-21-9)1-2-8(7)20-4-10(23)13(17,18)19/h1-3,10,20,23H,4-5H2,(H,22,24).
What are the key properties of 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 371.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).