1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea

C11H13F3N2O — CID 70150186

IUPAC1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCN(C)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O/c1-16(2)10(17)15-9-5-3-4-8(6-9)7-11(12,13)14/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyJELMVKUZYZIKRR-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.88
Rot. Bonds2

About 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea

1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea (PubChem CID 70150186) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
PubChem CID70150186
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCN(C)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O/c1-16(2)10(17)15-9-5-3-4-8(6-9)7-11(12,13)14/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyJELMVKUZYZIKRR-UHFFFAOYSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea 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

1-(2-hydroxyethyl)-1-propan-2-yl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 75521639
2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide
CID 119333864
2-[3-(dimethylcarbamoylamino)phenyl]-N-methylacetamide
CID 54207621
2-(methylamino)-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide;hydrochloride
CID 119801597
(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid
CID 146136066
N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99631966
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea
CID 86029500
3-(dimethylamino)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]propanamide
CID 71929848

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea (CID 70150186) is 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea is CN(C)C(=O)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The InChIKey is JELMVKUZYZIKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-16(2)10(17)15-9-5-3-4-8(6-9)7-11(12,13)14/h3-6H,7H2,1-2H3,(H,15,17).
What are the key properties of 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea has a molecular weight of 246.23 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea is sourced from PubChem (CID 70150186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).