1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea

C16H15F2N3O3 — CID 112839754

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)NC(C)c2ccc(F)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15F2N3O3/c1-9-7-12(4-6-15(9)21(23)24)20-16(22)19-10(2)13-5-3-11(17)8-14(13)18/h3-8,10H,1-2H3,(H2,19,20,22)
InChIKeyCHVGWGHFARTAKK-UHFFFAOYSA-N
MW335.31 g/mol
LogP4.06
Rot. Bonds4

About 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea

1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea (PubChem CID 112839754) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea
PubChem CID112839754
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)NC(C)c2ccc(F)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15F2N3O3/c1-9-7-12(4-6-15(9)21(23)24)20-16(22)19-10(2)13-5-3-11(17)8-14(13)18/h3-8,10H,1-2H3,(H2,19,20,22)
InChIKeyCHVGWGHFARTAKK-UHFFFAOYSA-N
XLogP4.06
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(2,4-difluorophenyl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 47032164
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 17425695
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7503595
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
2,3-difluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 62660947
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120
4-acetamido-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 26172289

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea (CID 112839754) is 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea is Cc1cc(NC(=O)NC(C)c2ccc(F)cc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea?
The InChIKey is CHVGWGHFARTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c1-9-7-12(4-6-15(9)21(23)24)20-16(22)19-10(2)13-5-3-11(17)8-14(13)18/h3-8,10H,1-2H3,(H2,19,20,22).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea?
1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea has a molecular weight of 335.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 112839754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).