1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea

C5H9F3N2O2 — CID 15438823

IUPAC1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
SMILESCN(C)C(=O)NC(O)C(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c1-10(2)4(12)9-3(11)5(6,7)8/h3,11H,1-2H3,(H,9,12)
InChIKeySXIWPTYYUAWMCR-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.14
Rot. Bonds1

About 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea

1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea (PubChem CID 15438823) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
PubChem CID15438823
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC Name1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
SMILESCN(C)C(=O)NC(O)C(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c1-10(2)4(12)9-3(11)5(6,7)8/h3,11H,1-2H3,(H,9,12)
InChIKeySXIWPTYYUAWMCR-UHFFFAOYSA-N
XLogP0.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The IUPAC name of 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea (CID 15438823) is 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea is CN(C)C(=O)NC(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The InChIKey is SXIWPTYYUAWMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2/c1-10(2)4(12)9-3(11)5(6,7)8/h3,11H,1-2H3,(H,9,12).
What are the key properties of 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea has a molecular weight of 186.13 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea is sourced from PubChem (CID 15438823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).