N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine

C13H16F3NO3 — CID 106658612

IUPACN-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2ccc(OC(F)F)c(F)c2)CO1
InChIInChI=1S/C13H16F3NO3/c1-13(2)18-6-9(7-19-13)17-8-3-4-11(10(14)5-8)20-12(15)16/h3-5,9,12,17H,6-7H2,1-2H3
InChIKeyGJSIYHUIUCXELM-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.99
Rot. Bonds4

About N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine

N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 106658612) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID106658612
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC NameN-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2ccc(OC(F)F)c(F)c2)CO1
InChIInChI=1S/C13H16F3NO3/c1-13(2)18-6-9(7-19-13)17-8-3-4-11(10(14)5-8)20-12(15)16/h3-5,9,12,17H,6-7H2,1-2H3
InChIKeyGJSIYHUIUCXELM-UHFFFAOYSA-N
XLogP2.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658341
4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 106658246
N-[4-(difluoromethoxy)-3-fluorophenyl]-1-propan-2-ylpiperidin-4-amine
CID 60942481
4-amino-N-[4-(difluoromethoxy)-3-fluorophenyl]-3-methyloxolane-3-carboxamide
CID 66250237
N-(3-ethoxy-4-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658448
N-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658028
N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104577336
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
N-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,5-trimethylpiperidin-4-amine
CID 60942486
2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
CID 106657980
6-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 106658413
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 106658612) is N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine is CC1(C)OCC(Nc2ccc(OC(F)F)c(F)c2)CO1.
What is the InChIKey of N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is GJSIYHUIUCXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-13(2)18-6-9(7-19-13)17-8-3-4-11(10(14)5-8)20-12(15)16/h3-5,9,12,17H,6-7H2,1-2H3.
What are the key properties of N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 291.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 106658612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).