propan-2-ylurea;2,2,2-trifluoroacetic acid

C6H11F3N2O3 — CID 159776631

IUPACpropan-2-ylurea;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10N2O.C2HF3O2/c1-3(2)6-4(5)7;3-2(4,5)1(6)7/h3H,1-2H3,(H3,5,6,7);(H,6,7)
InChIKeyNGVCYJBVBPHBAU-UHFFFAOYSA-N
MW216.16 g/mol
LogP0.70
Rot. Bonds1

About propan-2-ylurea;2,2,2-trifluoroacetic acid

propan-2-ylurea;2,2,2-trifluoroacetic acid (PubChem CID 159776631) has the molecular formula C6H11F3N2O3 and a molecular weight of 216.16 g/mol. Its IUPAC name is propan-2-ylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-ylurea;2,2,2-trifluoroacetic acid
PubChem CID159776631
Molecular FormulaC6H11F3N2O3
Molecular Weight216.16 g/mol
Exact Mass216.07
IUPAC Namepropan-2-ylurea;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10N2O.C2HF3O2/c1-3(2)6-4(5)7;3-2(4,5)1(6)7/h3H,1-2H3,(H3,5,6,7);(H,6,7)
InChIKeyNGVCYJBVBPHBAU-UHFFFAOYSA-N
XLogP0.70
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-ylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-ylurea;2,2,2-trifluoroacetic acid (CID 159776631) is propan-2-ylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-ylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-ylurea;2,2,2-trifluoroacetic acid is CC(C)NC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-ylurea;2,2,2-trifluoroacetic acid?
The InChIKey is NGVCYJBVBPHBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O.C2HF3O2/c1-3(2)6-4(5)7;3-2(4,5)1(6)7/h3H,1-2H3,(H3,5,6,7);(H,6,7).
What are the key properties of propan-2-ylurea;2,2,2-trifluoroacetic acid?
propan-2-ylurea;2,2,2-trifluoroacetic acid has a molecular weight of 216.16 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-ylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159776631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).