1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea

C14H11F3N4O3 — CID 4068412

IUPAC1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)11-3-1-2-4-12(11)18-13(22)20-19-9-5-7-10(8-6-9)21(23)24/h1-8,19H,(H2,18,20,22)
InChIKeyNYTXIKQISBKZOP-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.76
Rot. Bonds4

About 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea

1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4068412) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID4068412
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC Name1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)11-3-1-2-4-12(11)18-13(22)20-19-9-5-7-10(8-6-9)21(23)24/h1-8,19H,(H2,18,20,22)
InChIKeyNYTXIKQISBKZOP-UHFFFAOYSA-N
XLogP3.76
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.76
H-Bond Donors ≤ 53
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

Hydrazinecarboxamide, 2-(4-nitrophenyl)-N-phenyl-
CID 3488029
N-(2-methyl-4-nitrophenyl){[3-(trifluoromethyl)phenyl]amino}carboxamide
CID 310430
1-(3-Fluorophenyl)-3-(2-methyl-4-nitrophenyl)urea
CID 307729
N-(2-fluorophenyl)-N'-(2-methyl-4-nitrophenyl)urea
CID 310497
1,3-Bis(4-nitro-2-(trifluoromethyl)phenyl)urea
CID 4060329
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea
CID 2955030
N-(2,4-difluorophenyl)-N'-(2-methyl-4-nitrophenyl)urea
CID 2956028
1-(4-Fluorophenyl)-3-(2-nitroanilino)urea
CID 4639127
1-(2,4-Difluorophenyl)-3-(2-nitroanilino)urea
CID 4799085
1-[2,6-Dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea
CID 5180390
N-(2-Methylphenyl)-2-phenylhydrazine-1-carboxamide
CID 347532
1-(4-Heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea
CID 2796378

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea (CID 4068412) is 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea is O=C(NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is NYTXIKQISBKZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c15-14(16,17)11-3-1-2-4-12(11)18-13(22)20-19-9-5-7-10(8-6-9)21(23)24/h1-8,19H,(H2,18,20,22).
What are the key properties of 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 340.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroanilino)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4068412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).