1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid

C6H8F6N2O3 — CID 171924344

IUPAC1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)NCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O.C2HF3O2/c1-8-3(10)9-2-4(5,6)7;3-2(4,5)1(6)7/h2H2,1H3,(H2,8,9,10);(H,6,7)
InChIKeyVROOTSIJOBZCAP-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.11
Rot. Bonds1

About 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid

1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 171924344) has the molecular formula C6H8F6N2O3 and a molecular weight of 270.13 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid
PubChem CID171924344
Molecular FormulaC6H8F6N2O3
Molecular Weight270.13 g/mol
Exact Mass270.04
IUPAC Name1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)NCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O.C2HF3O2/c1-8-3(10)9-2-4(5,6)7;3-2(4,5)1(6)7/h2H2,1H3,(H2,8,9,10);(H,6,7)
InChIKeyVROOTSIJOBZCAP-UHFFFAOYSA-N
XLogP1.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2,2,2-Trifluoro-ethylcarbamoyl)-methyl-ammonium trifluoroacetate
CID 86658040
1-(3-Aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid
CID 87130105
1-(2-Aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid
CID 87451882
2-(Trifluoromethylcarbamoylamino)acetic acid
CID 108865859
1,3-Dimethylurea;2,2,2-trifluoroacetic acid
CID 157428037
Propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 159776631
Ethylurea;2,2,2-trifluoroacetic acid
CID 172705975
Butylurea;2,2,2-trifluoroacetic acid
CID 172738197
2-Aminoethylurea;2,2,2-trifluoroacetic acid
CID 177729572
2-(2,2,2-Trifluoroethylcarbamoylamino)acetic acid
CID 16789372
2-[Methyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 43135808
2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 60890849

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid (CID 171924344) is 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid is CNC(=O)NCC(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is VROOTSIJOBZCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O.C2HF3O2/c1-8-3(10)9-2-4(5,6)7;3-2(4,5)1(6)7/h2H2,1H3,(H2,8,9,10);(H,6,7).
What are the key properties of 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid?
1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 270.13 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171924344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).