2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine

C12H12F5NO2 — CID 106658935

IUPAC2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2c(F)c(F)c(F)c(F)c2F)CO1
InChIInChI=1S/C12H12F5NO2/c1-12(2)19-3-5(4-20-12)18-11-9(16)7(14)6(13)8(15)10(11)17/h5,18H,3-4H2,1-2H3
InChIKeyMXQNBFLPHNANPS-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.95
Rot. Bonds2

About 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine

2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine (PubChem CID 106658935) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine
PubChem CID106658935
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2c(F)c(F)c(F)c(F)c2F)CO1
InChIInChI=1S/C12H12F5NO2/c1-12(2)19-3-5(4-20-12)18-11-9(16)7(14)6(13)8(15)10(11)17/h5,18H,3-4H2,1-2H3
InChIKeyMXQNBFLPHNANPS-UHFFFAOYSA-N
XLogP2.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106659054
2,2-dimethyl-N-(2,4,6-trichlorophenyl)-1,3-dioxan-5-amine
CID 106658164
N-(2,6-dibromophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 107597744
N-(4-bromo-2-methoxy-6-methylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658613
2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
CID 106657980
N-methoxy-2,2-dimethyl-1,3-dioxan-5-amine
CID 22160579
[4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]phenyl]methanol
CID 106658979
N-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658028
N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658612
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]acetamide
CID 106658128
1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone
CID 78911633
N-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 106658230

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine (CID 106658935) is 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine is CC1(C)OCC(Nc2c(F)c(F)c(F)c(F)c2F)CO1.
What is the InChIKey of 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine?
The InChIKey is MXQNBFLPHNANPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-12(2)19-3-5(4-20-12)18-11-9(16)7(14)6(13)8(15)10(11)17/h5,18H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine?
2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine has a molecular weight of 297.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine is sourced from PubChem (CID 106658935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).