1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O — CID 78891445

IUPAC1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCCCN(CC)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-3-5-6-14(4-2)8(15)13-7-9(10,11)12/h3-7H2,1-2H3,(H,13,15)
InChIKeyRYEAUPTYCRFXRB-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.38
Rot. Bonds5

About 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea

1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 78891445) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID78891445
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCCCN(CC)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-3-5-6-14(4-2)8(15)13-7-9(10,11)12/h3-7H2,1-2H3,(H,13,15)
InChIKeyRYEAUPTYCRFXRB-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea (CID 78891445) is 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea is CCCCN(CC)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RYEAUPTYCRFXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-3-5-6-14(4-2)8(15)13-7-9(10,11)12/h3-7H2,1-2H3,(H,13,15).
What are the key properties of 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 226.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 78891445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).