N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine

C12H15ClFNO2 — CID 106659054

IUPACN-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2c(F)cccc2Cl)CO1
InChIInChI=1S/C12H15ClFNO2/c1-12(2)16-6-8(7-17-12)15-11-9(13)4-3-5-10(11)14/h3-5,8,15H,6-7H2,1-2H3
InChIKeyIOHWHIPRGFNBED-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.04
Rot. Bonds2

About N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine

N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 106659054) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID106659054
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC NameN-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2c(F)cccc2Cl)CO1
InChIInChI=1S/C12H15ClFNO2/c1-12(2)16-6-8(7-17-12)15-11-9(13)4-3-5-10(11)14/h3-5,8,15H,6-7H2,1-2H3
InChIKeyIOHWHIPRGFNBED-UHFFFAOYSA-N
XLogP3.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine (CID 106659054) is N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine is CC1(C)OCC(Nc2c(F)cccc2Cl)CO1.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is IOHWHIPRGFNBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2)16-6-8(7-17-12)15-11-9(13)4-3-5-10(11)14/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 259.71 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 106659054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).