1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O — CID 115583966

IUPAC1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(C)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-6(2)7(3)14(4)8(15)13-5-9(10,11)12/h6-7H,5H2,1-4H3,(H,13,15)
InChIKeyWOJQRCXTSZATHW-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.23
Rot. Bonds3

About 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115583966) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115583966
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(C)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-6(2)7(3)14(4)8(15)13-5-9(10,11)12/h6-7H,5H2,1-4H3,(H,13,15)
InChIKeyWOJQRCXTSZATHW-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115583966) is 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CC(C)C(C)N(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WOJQRCXTSZATHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-6(2)7(3)14(4)8(15)13-5-9(10,11)12/h6-7H,5H2,1-4H3,(H,13,15).
What are the key properties of 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 226.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115583966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).