3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea

C12H16F3N3O — CID 79154112

IUPAC3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O/c1-3-18(4-2)11(19)17-8-5-6-10(16)9(7-8)12(13,14)15/h5-7H,3-4,16H2,1-2H3,(H,17,19)
InChIKeyNPUIXDRHEJGHHC-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.16
Rot. Bonds3

About 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea

3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea (PubChem CID 79154112) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
PubChem CID79154112
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O/c1-3-18(4-2)11(19)17-8-5-6-10(16)9(7-8)12(13,14)15/h5-7H,3-4,16H2,1-2H3,(H,17,19)
InChIKeyNPUIXDRHEJGHHC-UHFFFAOYSA-N
XLogP3.16
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-amino-4-bromophenyl)-1,1-diethylurea
CID 79767901
N-[4-amino-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 16776651
N-[4-amino-3-(trifluoromethyl)phenyl]-5-ethylfuran-2-carboxamide
CID 79095580
1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
CID 16777157
3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153883
N-[4-amino-3-(trifluoromethyl)phenyl]-2-pentylsulfanylacetamide
CID 107748472
1-[4-amino-3-(trifluoromethyl)anilino]ethenol
CID 143635678
N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide
CID 43615777
N-[4-amino-3-(trifluoromethyl)phenyl]-3,4,5-triethoxybenzamide
CID 16770916
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153893
N-[4-amino-3-(trifluoromethyl)phenyl]-2-(2-methylpropylsulfanyl)propanamide
CID 43125796

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea (CID 79154112) is 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea?
The InChIKey is NPUIXDRHEJGHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-3-18(4-2)11(19)17-8-5-6-10(16)9(7-8)12(13,14)15/h5-7H,3-4,16H2,1-2H3,(H,17,19).
What are the key properties of 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea?
3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea has a molecular weight of 275.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea is sourced from PubChem (CID 79154112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).