1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O3 — CID 86811922

IUPAC1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOCCN(CCOC)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O3/c1-16-5-3-14(4-6-17-2)8(15)13-7-9(10,11)12/h3-7H2,1-2H3,(H,13,15)
InChIKeyNGWJUHDIBXEBLX-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.85
Rot. Bonds7

About 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea

1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86811922) has the molecular formula C9H17F3N2O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID86811922
Molecular FormulaC9H17F3N2O3
Molecular Weight258.24 g/mol
Exact Mass258.12
IUPAC Name1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOCCN(CCOC)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O3/c1-16-5-3-14(4-6-17-2)8(15)13-7-9(10,11)12/h3-7H2,1-2H3,(H,13,15)
InChIKeyNGWJUHDIBXEBLX-UHFFFAOYSA-N
XLogP0.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea (CID 86811922) is 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea is COCCN(CCOC)C(=O)NCC(F)(F)F.
What is the InChIKey of 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NGWJUHDIBXEBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O3/c1-16-5-3-14(4-6-17-2)8(15)13-7-9(10,11)12/h3-7H2,1-2H3,(H,13,15).
What are the key properties of 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea?
1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 258.24 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86811922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).