(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine

C14H19F4N3O4 — CID 171558232

IUPAC(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CO)C2O1.FNc1cncc(C(F)(F)F)n1
InChIInChI=1S/C9H16O4.C5H3F4N3/c1-9(2)12-6-3-4-11-7(5-10)8(6)13-9;6-5(7,8)3-1-10-2-4(11-3)12-9/h6-8,10H,3-5H2,1-2H3;1-2H,(H,11,12)
InChIKeyAJOMRBNOKATYDX-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.08
Rot. Bonds2

About (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine

(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558232) has the molecular formula C14H19F4N3O4 and a molecular weight of 369.32 g/mol. Its IUPAC name is (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558232
Molecular FormulaC14H19F4N3O4
Molecular Weight369.32 g/mol
Exact Mass369.13
IUPAC Name(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CO)C2O1.FNc1cncc(C(F)(F)F)n1
InChIInChI=1S/C9H16O4.C5H3F4N3/c1-9(2)12-6-3-4-11-7(5-10)8(6)13-9;6-5(7,8)3-1-10-2-4(11-3)12-9/h6-8,10H,3-5H2,1-2H3;1-2H,(H,11,12)
InChIKeyAJOMRBNOKATYDX-UHFFFAOYSA-N
XLogP2.08
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

((3aR,4R,7S,7aR)-2,2-dimethyl-7-((6-(trifluoromethyl)pyrazin-2-yl)amino)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol
CID 167221666
(2R,3R,4R)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167448159
[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167491141
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanamine;6-(trifluoromethyl)pyrazin-2-amine
CID 171556654
N-[(3aR,4S,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556999
[(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171557085
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanamine;N-methyl-6-(trifluoromethyl)pyrazin-2-amine
CID 171557323
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;6-(trifluoromethyl)pyrazin-2-amine
CID 171557365
[(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171557840
N-[(3aR,4S,7S,7aR)-4-(fluoromethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557994
[(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171558024
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 171558131

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine (CID 171558232) is (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)OC2CCOC(CO)C2O1.FNc1cncc(C(F)(F)F)n1.
What is the InChIKey of (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is AJOMRBNOKATYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C5H3F4N3/c1-9(2)12-6-3-4-11-7(5-10)8(6)13-9;6-5(7,8)3-1-10-2-4(11-3)12-9/h6-8,10H,3-5H2,1-2H3;1-2H,(H,11,12).
What are the key properties of (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine?
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 369.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;N-fluoro-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).