1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea

C14H12BrFN4O3 — CID 86856486

IUPAC1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)NNc1ccc(F)cc1Br
InChIInChI=1S/C14H12BrFN4O3/c15-12-7-10(16)4-5-13(12)18-19-14(21)17-8-9-2-1-3-11(6-9)20(22)23/h1-7,18H,8H2,(H2,17,19,21)
InChIKeySENKLORAIWDRQD-UHFFFAOYSA-N
MW383.18 g/mol
LogP3.32
Rot. Bonds5

About 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea

1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea (PubChem CID 86856486) has the molecular formula C14H12BrFN4O3 and a molecular weight of 383.18 g/mol. Its IUPAC name is 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea
PubChem CID86856486
Molecular FormulaC14H12BrFN4O3
Molecular Weight383.18 g/mol
Exact Mass382.01
IUPAC Name1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)NNc1ccc(F)cc1Br
InChIInChI=1S/C14H12BrFN4O3/c15-12-7-10(16)4-5-13(12)18-19-14(21)17-8-9-2-1-3-11(6-9)20(22)23/h1-7,18H,8H2,(H2,17,19,21)
InChIKeySENKLORAIWDRQD-UHFFFAOYSA-N
XLogP3.32
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 53.32
H-Bond Donors ≤ 53
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-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86967357
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
1-[(3-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 108898480
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855239
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea
CID 51129478
N-(2-bromo-4-fluorophenyl)-2-(4-nitrophenyl)acetamide
CID 43246952
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea (CID 86856486) is 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea is O=C(NCc1cccc([N+](=O)[O-])c1)NNc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is SENKLORAIWDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O3/c15-12-7-10(16)4-5-13(12)18-19-14(21)17-8-9-2-1-3-11(6-9)20(22)23/h1-7,18H,8H2,(H2,17,19,21).
What are the key properties of 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea?
1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 383.18 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 86856486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).