1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea

C5H9F3N2O — CID 115589727

IUPAC1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-10(2)4(11)9-3-5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeySUISSKUUWSQCFO-UHFFFAOYSA-N
MW170.13 g/mol
LogP0.82
Rot. Bonds1

About 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea

1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115589727) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID115589727
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-10(2)4(11)9-3-5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeySUISSKUUWSQCFO-UHFFFAOYSA-N
XLogP0.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea (CID 115589727) is 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea is CN(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SUISSKUUWSQCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c1-10(2)4(11)9-3-5(6,7)8/h3H2,1-2H3,(H,9,11).
What are the key properties of 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea?
1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 170.13 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115589727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).