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

C9H18F2N2O3 — CID 71879243

IUPAC1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea
SMILESCOCCNC(=O)N(CCOC)CC(F)F
InChIInChI=1S/C9H18F2N2O3/c1-15-5-3-12-9(14)13(4-6-16-2)7-8(10)11/h8H,3-7H2,1-2H3,(H,12,14)
InChIKeyKYVJOHACJBDYTK-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.56
Rot. Bonds8

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

1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea (PubChem CID 71879243) has the molecular formula C9H18F2N2O3 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea
PubChem CID71879243
Molecular FormulaC9H18F2N2O3
Molecular Weight240.25 g/mol
Exact Mass240.13
IUPAC Name1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea
SMILESCOCCNC(=O)N(CCOC)CC(F)F
InChIInChI=1S/C9H18F2N2O3/c1-15-5-3-12-9(14)13(4-6-16-2)7-8(10)11/h8H,3-7H2,1-2H3,(H,12,14)
InChIKeyKYVJOHACJBDYTK-UHFFFAOYSA-N
XLogP0.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea?
The IUPAC name of 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea (CID 71879243) is 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea is COCCNC(=O)N(CCOC)CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea?
The InChIKey is KYVJOHACJBDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2O3/c1-15-5-3-12-9(14)13(4-6-16-2)7-8(10)11/h8H,3-7H2,1-2H3,(H,12,14).
What are the key properties of 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea?
1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea has a molecular weight of 240.25 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-1,3-bis(2-methoxyethyl)urea is sourced from PubChem (CID 71879243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).