1,3-dimethylurea;2,2,2-trifluoroacetic acid

C5H9F3N2O3 — CID 157428037

IUPAC1,3-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)NC.O=C(O)C(F)(F)F
InChIInChI=1S/C3H8N2O.C2HF3O2/c1-4-3(6)5-2;3-2(4,5)1(6)7/h1-2H3,(H2,4,5,6);(H,6,7)
InChIKeyBQEQTPJYTHILJZ-UHFFFAOYSA-N
MW202.13 g/mol
LogP0.18
Rot. Bonds

About 1,3-dimethylurea;2,2,2-trifluoroacetic acid

1,3-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 157428037) has the molecular formula C5H9F3N2O3 and a molecular weight of 202.13 g/mol. Its IUPAC name is 1,3-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID157428037
Molecular FormulaC5H9F3N2O3
Molecular Weight202.13 g/mol
Exact Mass202.06
IUPAC Name1,3-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)NC.O=C(O)C(F)(F)F
InChIInChI=1S/C3H8N2O.C2HF3O2/c1-4-3(6)5-2;3-2(4,5)1(6)7/h1-2H3,(H2,4,5,6);(H,6,7)
InChIKeyBQEQTPJYTHILJZ-UHFFFAOYSA-N
XLogP0.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-dimethylurea;2,2,2-trifluoroacetic acid (CID 157428037) is 1,3-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-dimethylurea;2,2,2-trifluoroacetic acid is CNC(=O)NC.O=C(O)C(F)(F)F.
What is the InChIKey of 1,3-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is BQEQTPJYTHILJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O.C2HF3O2/c1-4-3(6)5-2;3-2(4,5)1(6)7/h1-2H3,(H2,4,5,6);(H,6,7).
What are the key properties of 1,3-dimethylurea;2,2,2-trifluoroacetic acid?
1,3-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 202.13 g/mol, XLogP of 0.18, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157428037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).