1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea

C15H13F2N3O4 — CID 2957053

IUPAC1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
SMILESCc1cc(OC(F)F)ccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13F2N3O4/c1-9-8-12(24-14(16)17)6-7-13(9)19-15(21)18-10-2-4-11(5-3-10)20(22)23/h2-8,14H,1H3,(H2,18,19,21)
InChIKeyCXVXHBYFVHXUMP-UHFFFAOYSA-N
MW337.28 g/mol
LogP4.15
Rot. Bonds5

About 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea

1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea (PubChem CID 2957053) has the molecular formula C15H13F2N3O4 and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
PubChem CID2957053
Molecular FormulaC15H13F2N3O4
Molecular Weight337.28 g/mol
Exact Mass337.09
IUPAC Name1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
SMILESCc1cc(OC(F)F)ccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13F2N3O4/c1-9-8-12(24-14(16)17)6-7-13(9)19-15(21)18-10-2-4-11(5-3-10)20(22)23/h2-8,14H,1H3,(H2,18,19,21)
InChIKeyCXVXHBYFVHXUMP-UHFFFAOYSA-N
XLogP4.15
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 54.15
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

N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528874
1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 17381058
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea
CID 971966
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569529
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 78786353
N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea (CID 2957053) is 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea is Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea?
The InChIKey is CXVXHBYFVHXUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O4/c1-9-8-12(24-14(16)17)6-7-13(9)19-15(21)18-10-2-4-11(5-3-10)20(22)23/h2-8,14H,1H3,(H2,18,19,21).
What are the key properties of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea?
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea has a molecular weight of 337.28 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 2957053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).