1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine

C18H18F6N4O — CID 143529899

IUPAC1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
SMILESFc1ccc(F)c(F)c1.N[C@@H]1COC[C@H](N2Cc3cnc(C(F)(F)F)nc3C2)C1
InChIInChI=1S/C12H15F3N4O.C6H3F3/c13-12(14,15)11-17-2-7-3-19(4-10(7)18-11)9-1-8(16)5-20-6-9;7-4-1-2-5(8)6(9)3-4/h2,8-9H,1,3-6,16H2;1-3H/t8-,9+;/m0./s1
InChIKeyMMSPAUGRXUNYQZ-OULXEKPRSA-N
MW420.36 g/mol
LogP3.03
Rot. Bonds1

About 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine

1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine (PubChem CID 143529899) has the molecular formula C18H18F6N4O and a molecular weight of 420.36 g/mol. Its IUPAC name is 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine.

Molecular Properties

Compound Name1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
PubChem CID143529899
Molecular FormulaC18H18F6N4O
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
SMILESFc1ccc(F)c(F)c1.N[C@@H]1COC[C@H](N2Cc3cnc(C(F)(F)F)nc3C2)C1
InChIInChI=1S/C12H15F3N4O.C6H3F3/c13-12(14,15)11-17-2-7-3-19(4-10(7)18-11)9-1-8(16)5-20-6-9;7-4-1-2-5(8)6(9)3-4/h2,8-9H,1,3-6,16H2;1-3H/t8-,9+;/m0./s1
InChIKeyMMSPAUGRXUNYQZ-OULXEKPRSA-N
XLogP3.03
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine?
The IUPAC name of 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine (CID 143529899) is 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine.
What is the SMILES notation for 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine?
The canonical SMILES for 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine is Fc1ccc(F)c(F)c1.N[C@@H]1COC[C@H](N2Cc3cnc(C(F)(F)F)nc3C2)C1.
What is the InChIKey of 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine?
The InChIKey is MMSPAUGRXUNYQZ-OULXEKPRSA-N. The full InChI is InChI=1S/C12H15F3N4O.C6H3F3/c13-12(14,15)11-17-2-7-3-19(4-10(7)18-11)9-1-8(16)5-20-6-9;7-4-1-2-5(8)6(9)3-4/h2,8-9H,1,3-6,16H2;1-3H/t8-,9+;/m0./s1.
What are the key properties of 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine?
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine has a molecular weight of 420.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine is sourced from PubChem (CID 143529899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).