1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea

C14H13F2N3O — CID 43288470

IUPAC1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)cc1F)c1ccc(N)cc1
InChIInChI=1S/C14H13F2N3O/c1-19(11-5-3-10(17)4-6-11)14(20)18-13-7-2-9(15)8-12(13)16/h2-8H,17H2,1H3,(H,18,20)
InChIKeyXXTPNFMAEGINSE-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.22
Rot. Bonds2

About 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea

1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea (PubChem CID 43288470) has the molecular formula C14H13F2N3O and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea
PubChem CID43288470
Molecular FormulaC14H13F2N3O
Molecular Weight277.27 g/mol
Exact Mass277.10
IUPAC Name1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)cc1F)c1ccc(N)cc1
InChIInChI=1S/C14H13F2N3O/c1-19(11-5-3-10(17)4-6-11)14(20)18-13-7-2-9(15)8-12(13)16/h2-8H,17H2,1H3,(H,18,20)
InChIKeyXXTPNFMAEGINSE-UHFFFAOYSA-N
XLogP3.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-N'-(4-hydroxyphenyl)-N'-methyloxamide
CID 108528497
1-[3-(aminomethyl)phenyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 62970793
N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649158
2-[(2,4-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62627122
3-(2-amino-4-fluorophenyl)-1,1-diethylurea
CID 79154224
3-(4-aminophenyl)-N-(2,4-difluorophenyl)propanamide
CID 28713220
1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea
CID 54992200
1-(4-amino-2-methoxyphenyl)-3-(2,4-difluorophenyl)urea
CID 43288460
N-(2-amino-4-fluorophenyl)acetamide;ethane
CID 178102337
1-N-(2,4-difluorophenyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108981020
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea?
The IUPAC name of 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea (CID 43288470) is 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea?
The canonical SMILES for 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea is CN(C(=O)Nc1ccc(F)cc1F)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea?
The InChIKey is XXTPNFMAEGINSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O/c1-19(11-5-3-10(17)4-6-11)14(20)18-13-7-2-9(15)8-12(13)16/h2-8H,17H2,1H3,(H,18,20).
What are the key properties of 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea?
1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea has a molecular weight of 277.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea is sourced from PubChem (CID 43288470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).