1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O — CID 90348956

IUPAC1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESCCCC(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O/c1-3-4-6(2)13-7(14)12-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyWXZKKZZXHJMGOV-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.04
Rot. Bonds4

About 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea

1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90348956) has the molecular formula C8H15F3N2O and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea
PubChem CID90348956
Molecular FormulaC8H15F3N2O
Molecular Weight212.21 g/mol
Exact Mass212.11
IUPAC Name1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESCCCC(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O/c1-3-4-6(2)13-7(14)12-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyWXZKKZZXHJMGOV-UHFFFAOYSA-N
XLogP2.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea (CID 90348956) is 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea is CCCC(C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WXZKKZZXHJMGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O/c1-3-4-6(2)13-7(14)12-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea?
1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 212.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90348956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).