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

C16H15F2N3O4 — CID 55696927

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)NCc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15F2N3O4/c1-10-2-5-12(8-14(10)21(23)24)20-16(22)19-9-11-3-6-13(7-4-11)25-15(17)18/h2-8,15H,9H2,1H3,(H2,19,20,22)
InChIKeyOLIIDJMDQCBLHU-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.83
Rot. Bonds6

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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea (PubChem CID 55696927) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea
PubChem CID55696927
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)NCc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15F2N3O4/c1-10-2-5-12(8-14(10)21(23)24)20-16(22)19-9-11-3-6-13(7-4-11)25-15(17)18/h2-8,15H,9H2,1H3,(H2,19,20,22)
InChIKeyOLIIDJMDQCBLHU-UHFFFAOYSA-N
XLogP3.83
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.83
H-Bond Donors ≤ 52
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

1-[3-(difluoromethoxy)phenyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55738771
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 3837878
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
3-[[4-(difluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-N-phenylbenzamide
CID 55738794
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine
CID 68729297
4-(difluoromethoxy)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696939
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
1-[3-(difluoromethoxy)phenyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]urea
CID 55738445
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea (CID 55696927) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea is Cc1ccc(NC(=O)NCc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea?
The InChIKey is OLIIDJMDQCBLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c1-10-2-5-12(8-14(10)21(23)24)20-16(22)19-9-11-3-6-13(7-4-11)25-15(17)18/h2-8,15H,9H2,1H3,(H2,19,20,22).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea has a molecular weight of 351.31 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 55696927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).