1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea

C16H15F2N3O4 — CID 86855239

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C16H15F2N3O4/c17-15(18)25-14-7-2-1-5-12(14)10-20-16(22)19-9-11-4-3-6-13(8-11)21(23)24/h1-8,15H,9-10H2,(H2,19,20,22)
InChIKeyGJDNRLLMCDKTMD-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.20
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea (PubChem CID 86855239) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
PubChem CID86855239
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C16H15F2N3O4/c17-15(18)25-14-7-2-1-5-12(14)10-20-16(22)19-9-11-4-3-6-13(8-11)21(23)24/h1-8,15H,9-10H2,(H2,19,20,22)
InChIKeyGJDNRLLMCDKTMD-UHFFFAOYSA-N
XLogP3.20
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.20
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

3-[2-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111865530
N-benzyl-3-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]propanamide
CID 51129432
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78870413
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 49467023
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
CID 154342917
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-methylphenyl)methyl]urea
CID 38326796
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111864881

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea (CID 86855239) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea is O=C(NCc1cccc([N+](=O)[O-])c1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is GJDNRLLMCDKTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c17-15(18)25-14-7-2-1-5-12(14)10-20-16(22)19-9-11-4-3-6-13(8-11)21(23)24/h1-8,15H,9-10H2,(H2,19,20,22).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 351.31 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 86855239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).