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

C5H9F3N2O — CID 87182104

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

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

1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 87182104) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID87182104
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea
SMILESCNC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-9-4(11)10(2)3-5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyNQSSVXBPHPRYSI-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 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea (CID 87182104) is 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea is CNC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is NQSSVXBPHPRYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c1-9-4(11)10(2)3-5(6,7)8/h3H2,1-2H3,(H,9,11).
What are the key properties of 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea?
1,3-dimethyl-1-(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 1,3-dimethyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 87182104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).