1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea

C14H10F3N3O3 — CID 970273

IUPAC1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O3/c15-14(16,17)9-4-6-10(7-5-9)18-13(21)19-11-2-1-3-12(8-11)20(22)23/h1-8H,(H2,18,19,21)
InChIKeyDOSGOOUMYPMSHG-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.26
Rot. Bonds3

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

1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 970273) has the molecular formula C14H10F3N3O3 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID970273
Molecular FormulaC14H10F3N3O3
Molecular Weight325.25 g/mol
Exact Mass325.07
IUPAC Name1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O3/c15-14(16,17)9-4-6-10(7-5-9)18-13(21)19-11-2-1-3-12(8-11)20(22)23/h1-8H,(H2,18,19,21)
InChIKeyDOSGOOUMYPMSHG-UHFFFAOYSA-N
XLogP4.26
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-Phenyl-3-(3-(trifluoromethyl)phenyl)urea
CID 265996
1-(3-Nitrophenyl)-3-phenylurea
CID 302800
1,3-Bis(3-nitrophenyl)urea
CID 237811
1,1-Dibenzyl-3-(3-nitrophenyl)urea
CID 4415058
1-Hydroxy-3-[4-(trifluoromethyl)phenyl]urea
CID 11651456
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413
1-(3-Nitro-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
CID 306337
N-(2-methyl-4-nitrophenyl){[3-(trifluoromethyl)phenyl]amino}carboxamide
CID 310430
1,3-Bis[4-(trifluoromethyl)phenyl]urea
CID 472928
1-(2-Fluoro-5-nitrophenyl)-3-phenylurea
CID 832988
N-(2-methylphenyl)-N'-(3-nitrophenyl)thiourea
CID 977071
1-(4-Fluoro-3-nitrophenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 4465955

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 970273) is 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DOSGOOUMYPMSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3/c15-14(16,17)9-4-6-10(7-5-9)18-13(21)19-11-2-1-3-12(8-11)20(22)23/h1-8H,(H2,18,19,21).
What are the key properties of 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 325.25 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 970273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).