1-(3-nitrophenyl)-3-(trifluoromethyl)urea

C8H6F3N3O3 — CID 108865882

IUPAC1-(3-nitrophenyl)-3-(trifluoromethyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC(F)(F)F
InChIInChI=1S/C8H6F3N3O3/c9-8(10,11)13-7(15)12-5-2-1-3-6(4-5)14(16)17/h1-4H,(H2,12,13,15)
InChIKeyJQDXZRDUHMWADB-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.24
Rot. Bonds2

About 1-(3-nitrophenyl)-3-(trifluoromethyl)urea

1-(3-nitrophenyl)-3-(trifluoromethyl)urea (PubChem CID 108865882) has the molecular formula C8H6F3N3O3 and a molecular weight of 249.15 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(trifluoromethyl)urea
PubChem CID108865882
Molecular FormulaC8H6F3N3O3
Molecular Weight249.15 g/mol
Exact Mass249.04
IUPAC Name1-(3-nitrophenyl)-3-(trifluoromethyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC(F)(F)F
InChIInChI=1S/C8H6F3N3O3/c9-8(10,11)13-7(15)12-5-2-1-3-6(4-5)14(16)17/h1-4H,(H2,12,13,15)
InChIKeyJQDXZRDUHMWADB-UHFFFAOYSA-N
XLogP2.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-(4-fluoroanilino)-3-(3-nitrophenyl)urea
CID 51223381
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
2-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-2-oxoacetamide
CID 5073595
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
N-(3-nitrophenyl)-2,2-diphenylpropanamide
CID 766973
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(3-nitrophenyl)-3-(trifluoromethyl)urea (CID 108865882) is 1-(3-nitrophenyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(trifluoromethyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)NC(F)(F)F.
What is the InChIKey of 1-(3-nitrophenyl)-3-(trifluoromethyl)urea?
The InChIKey is JQDXZRDUHMWADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O3/c9-8(10,11)13-7(15)12-5-2-1-3-6(4-5)14(16)17/h1-4H,(H2,12,13,15).
What are the key properties of 1-(3-nitrophenyl)-3-(trifluoromethyl)urea?
1-(3-nitrophenyl)-3-(trifluoromethyl)urea has a molecular weight of 249.15 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).