3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea

C10H12F3N3O — CID 60892761

IUPAC3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C10H12F3N3O/c1-16(6-10(11,12)13)9(17)15-8-4-2-7(14)3-5-8/h2-5H,6,14H2,1H3,(H,15,17)
InChIKeyLTONJVGJNKUVFP-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.29
Rot. Bonds2

About 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea

3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 60892761) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID60892761
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C10H12F3N3O/c1-16(6-10(11,12)13)9(17)15-8-4-2-7(14)3-5-8/h2-5H,6,14H2,1H3,(H,15,17)
InChIKeyLTONJVGJNKUVFP-UHFFFAOYSA-N
XLogP2.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.29
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-(4-aminophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 60890401
4-amino-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60892887
2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
CID 115296752
2-(4-aminophenyl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60892498
1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 79647075
3-(4-aminophenyl)-1-methyl-1-propan-2-ylurea
CID 43469006
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
3-(4-aminophenyl)-1,1-dipropylurea
CID 43468918
3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950105
3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 90317680
3-(4-aminophenyl)-1-methyl-1-phenylurea
CID 43468906

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea (CID 60892761) is 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea is CN(CC(F)(F)F)C(=O)Nc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is LTONJVGJNKUVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-16(6-10(11,12)13)9(17)15-8-4-2-7(14)3-5-8/h2-5H,6,14H2,1H3,(H,15,17).
What are the key properties of 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea?
3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 247.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 60892761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).