N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine

C12H16F2N2O2 — CID 67043237

IUPACN-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine
SMILESCC1(C)COCC(CNc2nc(F)ccc2F)O1
InChIInChI=1S/C12H16F2N2O2/c1-12(2)7-17-6-8(18-12)5-15-11-9(13)3-4-10(14)16-11/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyYTVMSIDIZNBPNB-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.97
Rot. Bonds3

About N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine

N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine (PubChem CID 67043237) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine.

Molecular Properties

Compound NameN-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine
PubChem CID67043237
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC NameN-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine
SMILESCC1(C)COCC(CNc2nc(F)ccc2F)O1
InChIInChI=1S/C12H16F2N2O2/c1-12(2)7-17-6-8(18-12)5-15-11-9(13)3-4-10(14)16-11/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyYTVMSIDIZNBPNB-UHFFFAOYSA-N
XLogP1.97
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine?
The IUPAC name of N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine (CID 67043237) is N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine.
What is the SMILES notation for N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine?
The canonical SMILES for N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine is CC1(C)COCC(CNc2nc(F)ccc2F)O1.
What is the InChIKey of N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine?
The InChIKey is YTVMSIDIZNBPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-12(2)7-17-6-8(18-12)5-15-11-9(13)3-4-10(14)16-11/h3-4,8H,5-7H2,1-2H3,(H,15,16).
What are the key properties of N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine?
N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine has a molecular weight of 258.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,6-dimethyl-1,4-dioxan-2-yl)methyl]-3,6-difluoropyridin-2-amine is sourced from PubChem (CID 67043237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).