N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide

C10H6F9N5 — CID 177483321

IUPACN'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide
SMILESN/C(=N\C12N=C(C(F)(F)F)N=C(C(F)(F)F)C1C=CN2)C(F)(F)F
InChIInChI=1S/C10H6F9N5/c11-7(12,13)4-3-1-2-21-10(3,23-5(20)8(14,15)16)24-6(22-4)9(17,18)19/h1-3,21H,(H2,20,23)
InChIKeyFLIIMRSIJXDSBJ-UHFFFAOYSA-N
MW367.18 g/mol
LogP2.27
Rot. Bonds1

About N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide

N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide (PubChem CID 177483321) has the molecular formula C10H6F9N5 and a molecular weight of 367.18 g/mol. Its IUPAC name is N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide
PubChem CID177483321
Molecular FormulaC10H6F9N5
Molecular Weight367.18 g/mol
Exact Mass367.05
IUPAC NameN'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide
SMILESN/C(=N\C12N=C(C(F)(F)F)N=C(C(F)(F)F)C1C=CN2)C(F)(F)F
InChIInChI=1S/C10H6F9N5/c11-7(12,13)4-3-1-2-21-10(3,23-5(20)8(14,15)16)24-6(22-4)9(17,18)19/h1-3,21H,(H2,20,23)
InChIKeyFLIIMRSIJXDSBJ-UHFFFAOYSA-N
XLogP2.27
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide (CID 177483321) is N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide is N/C(=N\C12N=C(C(F)(F)F)N=C(C(F)(F)F)C1C=CN2)C(F)(F)F.
What is the InChIKey of N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide?
The InChIKey is FLIIMRSIJXDSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F9N5/c11-7(12,13)4-3-1-2-21-10(3,23-5(20)8(14,15)16)24-6(22-4)9(17,18)19/h1-3,21H,(H2,20,23).
What are the key properties of N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide?
N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide has a molecular weight of 367.18 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,4-bis(trifluoromethyl)-4a,7-dihydropyrrolo[2,3-d]pyrimidin-7a-yl]-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 177483321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).