1,1-dimethyl-3-(trifluoromethyl)urea

C4H7F3N2O — CID 174290727

IUPAC1,1-dimethyl-3-(trifluoromethyl)urea
SMILESCN(C)C(=O)NC(F)(F)F
InChIInChI=1S/C4H7F3N2O/c1-9(2)3(10)8-4(5,6)7/h1-2H3,(H,8,10)
InChIKeyWQYWCRLDEXUQDU-UHFFFAOYSA-N
MW156.11 g/mol
LogP0.78
Rot. Bonds

About 1,1-dimethyl-3-(trifluoromethyl)urea

1,1-dimethyl-3-(trifluoromethyl)urea (PubChem CID 174290727) has the molecular formula C4H7F3N2O and a molecular weight of 156.11 g/mol. Its IUPAC name is 1,1-dimethyl-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(trifluoromethyl)urea
PubChem CID174290727
Molecular FormulaC4H7F3N2O
Molecular Weight156.11 g/mol
Exact Mass156.05
IUPAC Name1,1-dimethyl-3-(trifluoromethyl)urea
SMILESCN(C)C(=O)NC(F)(F)F
InChIInChI=1S/C4H7F3N2O/c1-9(2)3(10)8-4(5,6)7/h1-2H3,(H,8,10)
InChIKeyWQYWCRLDEXUQDU-UHFFFAOYSA-N
XLogP0.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.11
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-1-methyl-3-(trifluoromethyl)urea
CID 108865976
3-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,1-dimethylurea
CID 103933635
1,1-dimethyl-3-(3-methylpentan-3-yl)urea
CID 103661863
1,1-dimethyl-3-[2-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110460027
3-[(dimethylcarbamoylamino)-diphenylmethyl]-1,1-dimethylurea
CID 146447985
N-(dimethylcarbamoyl)formamide
CID 21483017
dimethylcarbamoylcarbamic acid
CID 22418529
N-(1,1-difluoroethyl)-N-methylcarbamoyl fluoride
CID 135080758
3-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1,1-dimethylurea
CID 79154540
ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate
CID 3751892
1,1-dimethyl-3-(2-thiophen-2-ylpropan-2-yl)urea
CID 110870551
benzene;ethane;1,1,3-trimethylurea
CID 91245695

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(trifluoromethyl)urea?
The IUPAC name of 1,1-dimethyl-3-(trifluoromethyl)urea (CID 174290727) is 1,1-dimethyl-3-(trifluoromethyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(trifluoromethyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(trifluoromethyl)urea is CN(C)C(=O)NC(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-(trifluoromethyl)urea?
The InChIKey is WQYWCRLDEXUQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O/c1-9(2)3(10)8-4(5,6)7/h1-2H3,(H,8,10).
What are the key properties of 1,1-dimethyl-3-(trifluoromethyl)urea?
1,1-dimethyl-3-(trifluoromethyl)urea has a molecular weight of 156.11 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(trifluoromethyl)urea is sourced from PubChem (CID 174290727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).