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

C16H14F3N3O3 — CID 143012773

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2cccc([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3/c1-10-5-6-12(8-14(10)16(17,18)19)21-15(23)20-9-11-3-2-4-13(7-11)22(24)25/h2-8H,9H2,1H3,(H2,20,21,23)
InChIKeyLVWNNHNOURUREG-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.24
Rot. Bonds4

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

1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea (PubChem CID 143012773) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
PubChem CID143012773
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2cccc([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3/c1-10-5-6-12(8-14(10)16(17,18)19)21-15(23)20-9-11-3-2-4-13(7-11)22(24)25/h2-8H,9H2,1H3,(H2,20,21,23)
InChIKeyLVWNNHNOURUREG-UHFFFAOYSA-N
XLogP4.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.24
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-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
1-[(3-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 108898480
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
1-[(3-chlorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 78786561
1-(3,4-dimethylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47192342
1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
CID 75383545
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea
CID 111505370
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea (CID 143012773) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea is Cc1ccc(NC(=O)NCc2cccc([N+](=O)[O-])c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is LVWNNHNOURUREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-10-5-6-12(8-14(10)16(17,18)19)21-15(23)20-9-11-3-2-4-13(7-11)22(24)25/h2-8H,9H2,1H3,(H2,20,21,23).
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea?
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 353.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 143012773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).