1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea

C10H19F3N2O2 — CID 104625312

IUPAC1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOCCC(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O2/c1-9(2,4-5-17-3)6-14-8(16)15-7-10(11,12)13/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyKDZRENNYCLGQIN-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.91
Rot. Bonds6

About 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea

1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104625312) has the molecular formula C10H19F3N2O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104625312
Molecular FormulaC10H19F3N2O2
Molecular Weight256.27 g/mol
Exact Mass256.14
IUPAC Name1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOCCC(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O2/c1-9(2,4-5-17-3)6-14-8(16)15-7-10(11,12)13/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyKDZRENNYCLGQIN-UHFFFAOYSA-N
XLogP1.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (CID 104625312) is 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is COCCC(C)(C)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KDZRENNYCLGQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2/c1-9(2,4-5-17-3)6-14-8(16)15-7-10(11,12)13/h4-7H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.27 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104625312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).