1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea

C14H11F2N5O5 — CID 4546965

IUPAC1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea
SMILESCN(NC(=O)Nc1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F2N5O5/c1-19(12-5-3-9(20(23)24)7-13(12)21(25)26)18-14(22)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,22)
InChIKeyZJHUPXVFBVBWHP-UHFFFAOYSA-N
MW367.27 g/mol
LogP2.95
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea

1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea (PubChem CID 4546965) has the molecular formula C14H11F2N5O5 and a molecular weight of 367.27 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea
PubChem CID4546965
Molecular FormulaC14H11F2N5O5
Molecular Weight367.27 g/mol
Exact Mass367.07
IUPAC Name1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea
SMILESCN(NC(=O)Nc1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F2N5O5/c1-19(12-5-3-9(20(23)24)7-13(12)21(25)26)18-14(22)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,22)
InChIKeyZJHUPXVFBVBWHP-UHFFFAOYSA-N
XLogP2.95
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea
CID 4052831
1-(2,4-difluorophenyl)-3-[2-(2,4-dinitrophenyl)sulfanylphenyl]urea
CID 3386859
2-chloro-N-(2,4-difluorophenyl)-5-nitrobenzamide
CID 776265
4-fluoro-N-(2-fluoro-4-nitrophenyl)-2-methylbenzamide
CID 115745847
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721
2-chloro-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 122619129
2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637397
N-(2,4-difluorophenyl)-2,4,6-trinitroaniline
CID 21440770
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
2-bromo-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 140859837
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,4-difluorophenyl)propanamide
CID 8956858
1-(2,4-dinitrophenyl)-3-nitrourea
CID 12548690

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea (CID 4546965) is 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea is CN(NC(=O)Nc1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea?
The InChIKey is ZJHUPXVFBVBWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O5/c1-19(12-5-3-9(20(23)24)7-13(12)21(25)26)18-14(22)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,22).
What are the key properties of 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea?
1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea has a molecular weight of 367.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea is sourced from PubChem (CID 4546965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).