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

C13H10F4N4O2 — CID 73193679

IUPAC2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile
SMILESCN1C(=O)N(c2cc(N)c(C#N)cc2F)C(=O)CC1C(F)(F)F
InChIInChI=1S/C13H10F4N4O2/c1-20-10(13(15,16)17)4-11(22)21(12(20)23)9-3-8(19)6(5-18)2-7(9)14/h2-3,10H,4,19H2,1H3
InChIKeyQENUYZSPCKUMEP-UHFFFAOYSA-N
MW330.24 g/mol
LogP2.00
Rot. Bonds1

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

2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile (PubChem CID 73193679) has the molecular formula C13H10F4N4O2 and a molecular weight of 330.24 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile
PubChem CID73193679
Molecular FormulaC13H10F4N4O2
Molecular Weight330.24 g/mol
Exact Mass330.07
IUPAC Name2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile
SMILESCN1C(=O)N(c2cc(N)c(C#N)cc2F)C(=O)CC1C(F)(F)F
InChIInChI=1S/C13H10F4N4O2/c1-20-10(13(15,16)17)4-11(22)21(12(20)23)9-3-8(19)6(5-18)2-7(9)14/h2-3,10H,4,19H2,1H3
InChIKeyQENUYZSPCKUMEP-UHFFFAOYSA-N
XLogP2.00
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-Amino-4-methylphenyl)-1,3-diazinane-2,4-dione hydrochloride
CID 170914372
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
CID 11048135
1-[4-Cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine
CID 11582450
4-[4-Amino-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]-2,5-difluorobenzonitrile
CID 15240351
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide
CID 15240394
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 15335095
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenyl]methanesulfonamide
CID 15346472
2-Amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15389862
4-[3-Ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile
CID 18686642
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 19039297
N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
CID 19039303
N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide
CID 19039304

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile?
The IUPAC name of 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile (CID 73193679) is 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile?
The canonical SMILES for 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile is CN1C(=O)N(c2cc(N)c(C#N)cc2F)C(=O)CC1C(F)(F)F.
What is the InChIKey of 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile?
The InChIKey is QENUYZSPCKUMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N4O2/c1-20-10(13(15,16)17)4-11(22)21(12(20)23)9-3-8(19)6(5-18)2-7(9)14/h2-3,10H,4,19H2,1H3.
What are the key properties of 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile?
2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile has a molecular weight of 330.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzonitrile is sourced from PubChem (CID 73193679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).