1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one

C17H15F3N4O3 — CID 133325003

IUPAC1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)11-5-6-14(15(9-11)24(26)27)22-12-3-1-4-13(10-12)23-8-2-7-21-16(23)25/h1,3-6,9-10,22H,2,7-8H2,(H,21,25)
InChIKeyAXHNIVUZSUCMBT-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.28
Rot. Bonds4

About 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one

1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one (PubChem CID 133325003) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one
PubChem CID133325003
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)11-5-6-14(15(9-11)24(26)27)22-12-3-1-4-13(10-12)23-8-2-7-21-16(23)25/h1,3-6,9-10,22H,2,7-8H2,(H,21,25)
InChIKeyAXHNIVUZSUCMBT-UHFFFAOYSA-N
XLogP4.28
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one
CID 133325015
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one
CID 133325017
N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]acetamide
CID 79026340
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 113296328
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine
CID 7342345

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one (CID 133325003) is 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one is O=C1NCCCN1c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one?
The InChIKey is AXHNIVUZSUCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-17(19,20)11-5-6-14(15(9-11)24(26)27)22-12-3-1-4-13(10-12)23-8-2-7-21-16(23)25/h1,3-6,9-10,22H,2,7-8H2,(H,21,25).
What are the key properties of 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one?
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one has a molecular weight of 380.33 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 133325003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).