benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C21H25F4NO4 — CID 171557145

IUPACbenzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC1OCCC2OC(C)(C)OC12.FOc1cccc(C(F)(F)F)n1.c1ccccc1
InChIInChI=1S/C9H16O3.C6H3F4NO.C6H6/c1-6-8-7(4-5-10-6)11-9(2,3)12-8;7-6(8,9)4-2-1-3-5(11-4)12-10;1-2-4-6-5-3-1/h6-8H,4-5H2,1-3H3;1-3H;1-6H
InChIKeyLQTWWJAUVRBPCI-UHFFFAOYSA-N
MW431.43 g/mol
LogP5.37
Rot. Bonds1

About benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 171557145) has the molecular formula C21H25F4NO4 and a molecular weight of 431.43 g/mol. Its IUPAC name is benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Namebenzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID171557145
Molecular FormulaC21H25F4NO4
Molecular Weight431.43 g/mol
Exact Mass431.17
IUPAC Namebenzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC1OCCC2OC(C)(C)OC12.FOc1cccc(C(F)(F)F)n1.c1ccccc1
InChIInChI=1S/C9H16O3.C6H3F4NO.C6H6/c1-6-8-7(4-5-10-6)11-9(2,3)12-8;7-6(8,9)4-2-1-3-5(11-4)12-10;1-2-4-6-5-3-1/h6-8H,4-5H2,1-3H3;1-3H;1-6H
InChIKeyLQTWWJAUVRBPCI-UHFFFAOYSA-N
XLogP5.37
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3aS,4R,6R,7S,7aR)-6-ethynyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556585
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171556666
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171556900
4-ethynyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171556975
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171556990
2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171557211
2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171557369
methyl (E)-3-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-enoate
CID 171557372
3-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol
CID 171557539
(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbonitrile
CID 171557805
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanamine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557989
2-(Hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558027

Frequently Asked Questions

What is the IUPAC name of benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 171557145) is benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CC1OCCC2OC(C)(C)OC12.FOc1cccc(C(F)(F)F)n1.c1ccccc1.
What is the InChIKey of benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is LQTWWJAUVRBPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C6H3F4NO.C6H6/c1-6-8-7(4-5-10-6)11-9(2,3)12-8;7-6(8,9)4-2-1-3-5(11-4)12-10;1-2-4-6-5-3-1/h6-8H,4-5H2,1-3H3;1-3H;1-6H.
What are the key properties of benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 431.43 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 171557145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).