1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea

C15H11F3N6O7 — CID 5180390

IUPAC1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N6O7/c1-7-2-3-9(22(26)27)6-10(7)19-14(25)21-20-13-11(23(28)29)4-8(15(16,17)18)5-12(13)24(30)31/h2-6,20H,1H3,(H2,19,21,25)
InChIKeyWFIKPRAJPQALSF-UHFFFAOYSA-N
MW444.28 g/mol
LogP3.89
Rot. Bonds6

About 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea

1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea (PubChem CID 5180390) has the molecular formula C15H11F3N6O7 and a molecular weight of 444.28 g/mol. Its IUPAC name is 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea
PubChem CID5180390
Molecular FormulaC15H11F3N6O7
Molecular Weight444.28 g/mol
Exact Mass444.06
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N6O7/c1-7-2-3-9(22(26)27)6-10(7)19-14(25)21-20-13-11(23(28)29)4-8(15(16,17)18)5-12(13)24(30)31/h2-6,20H,1H3,(H2,19,21,25)
InChIKeyWFIKPRAJPQALSF-UHFFFAOYSA-N
XLogP3.89
TPSA182.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Kobe2602
CID 3827738
N-(4-Methyl-3-nitrophenyl)-N'-(3-(trifluoromethyl)phenyl)urea
CID 3498373
1-(2-Methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971085
1-Hydroxy-2-(2-methyl-5-nitrophenyl)-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one
CID 3658228
1-(2-Methyl-5-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 310432
1-(2-Methyl-5-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 310918
[2,6-Dinitro-4-(trifluoromethyl)phenyl]urea
CID 360498
1-(2-Methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea
CID 3352919
1-(2-Nitroanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 4407535
Benzene, 1-[[[2-(4-nitrophenyl)hydrazino]carbonyl]amino]-2-(trifluoromethyl)-
CID 4068412
2-(2,4-dinitrophenyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide
CID 4145000
1-[2-Amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 13373567

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea?
The IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea (CID 5180390) is 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea.
What is the SMILES notation for 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea?
The canonical SMILES for 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea is Cc1ccc([N+](=O)[O-])cc1NC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea?
The InChIKey is WFIKPRAJPQALSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O7/c1-7-2-3-9(22(26)27)6-10(7)19-14(25)21-20-13-11(23(28)29)4-8(15(16,17)18)5-12(13)24(30)31/h2-6,20H,1H3,(H2,19,21,25).
What are the key properties of 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea?
1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea has a molecular weight of 444.28 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea is sourced from PubChem (CID 5180390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).