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

C9H17F3N2O2 — CID 110909659

IUPAC1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(O)(CC)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-3-8(16,4-2)5-13-7(15)14-6-9(10,11)12/h16H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyLAXAQYXWZCBPNL-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.40
Rot. Bonds5

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

1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 110909659) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID110909659
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(O)(CC)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-3-8(16,4-2)5-13-7(15)14-6-9(10,11)12/h16H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyLAXAQYXWZCBPNL-UHFFFAOYSA-N
XLogP1.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea (CID 110909659) is 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea is CCC(O)(CC)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LAXAQYXWZCBPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-3-8(16,4-2)5-13-7(15)14-6-9(10,11)12/h16H,3-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 110909659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).