4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile

C13H9F5N4O2 — CID 15240351

IUPAC4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile
SMILESCN1C(=O)N(c2cc(F)c(C#N)cc2F)C(=O)CC1(N)C(F)(F)F
InChIInChI=1S/C13H9F5N4O2/c1-21-11(24)22(10(23)4-12(21,20)13(16,17)18)9-3-7(14)6(5-19)2-8(9)15/h2-3H,4,20H2,1H3
InChIKeyBHBHVYWXRAMEBP-UHFFFAOYSA-N
MW348.23 g/mol
LogP1.84
Rot. Bonds1

About 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile

4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile (PubChem CID 15240351) has the molecular formula C13H9F5N4O2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile
PubChem CID15240351
Molecular FormulaC13H9F5N4O2
Molecular Weight348.23 g/mol
Exact Mass348.06
IUPAC Name4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile
SMILESCN1C(=O)N(c2cc(F)c(C#N)cc2F)C(=O)CC1(N)C(F)(F)F
InChIInChI=1S/C13H9F5N4O2/c1-21-11(24)22(10(23)4-12(21,20)13(16,17)18)9-3-7(14)6(5-19)2-8(9)15/h2-3H,4,20H2,1H3
InChIKeyBHBHVYWXRAMEBP-UHFFFAOYSA-N
XLogP1.84
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile (CID 15240351) is 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile is CN1C(=O)N(c2cc(F)c(C#N)cc2F)C(=O)CC1(N)C(F)(F)F.
What is the InChIKey of 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile?
The InChIKey is BHBHVYWXRAMEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N4O2/c1-21-11(24)22(10(23)4-12(21,20)13(16,17)18)9-3-7(14)6(5-19)2-8(9)15/h2-3H,4,20H2,1H3.
What are the key properties of 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile?
4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile has a molecular weight of 348.23 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 15240351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).