2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen

C16H29F2N3O2 — CID 170593067

IUPAC2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen
SMILESCC.COC(N)=O.Cc1cc(F)c(C2CCCC(N)=N2)c(F)c1.[H][H].[H][H]
InChIInChI=1S/C12H14F2N2.C2H5NO2.C2H6.2H2/c1-7-5-8(13)12(9(14)6-7)10-3-2-4-11(15)16-10;1-5-2(3)4;1-2;;/h5-6,10H,2-4H2,1H3,(H2,15,16);1H3,(H2,3,4);1-2H3;2*1H
InChIKeyGDUULXXSORIJHN-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.09
Rot. Bonds1

About 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen

2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen (PubChem CID 170593067) has the molecular formula C16H29F2N3O2 and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen.

Molecular Properties

Compound Name2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen
PubChem CID170593067
Molecular FormulaC16H29F2N3O2
Molecular Weight333.42 g/mol
Exact Mass333.22
IUPAC Name2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen
SMILESCC.COC(N)=O.Cc1cc(F)c(C2CCCC(N)=N2)c(F)c1.[H][H].[H][H]
InChIInChI=1S/C12H14F2N2.C2H5NO2.C2H6.2H2/c1-7-5-8(13)12(9(14)6-7)10-3-2-4-11(15)16-10;1-5-2(3)4;1-2;;/h5-6,10H,2-4H2,1H3,(H2,15,16);1H3,(H2,3,4);1-2H3;2*1H
InChIKeyGDUULXXSORIJHN-UHFFFAOYSA-N
XLogP4.09
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen?
The IUPAC name of 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen (CID 170593067) is 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen.
What is the SMILES notation for 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen?
The canonical SMILES for 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen is CC.COC(N)=O.Cc1cc(F)c(C2CCCC(N)=N2)c(F)c1.[H][H].[H][H].
What is the InChIKey of 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen?
The InChIKey is GDUULXXSORIJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2.C2H5NO2.C2H6.2H2/c1-7-5-8(13)12(9(14)6-7)10-3-2-4-11(15)16-10;1-5-2(3)4;1-2;;/h5-6,10H,2-4H2,1H3,(H2,15,16);1H3,(H2,3,4);1-2H3;2*1H.
What are the key properties of 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen?
2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen has a molecular weight of 333.42 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen is sourced from PubChem (CID 170593067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).