2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea

C11H21F3N2O3 — CID 157169581

IUPAC2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea
SMILESCC(C)(C)CC(C)(C)NC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N2O.C2HF3O2/c1-8(2,3)6-9(4,5)11-7(10)12;3-2(4,5)1(6)7/h6H2,1-5H3,(H3,10,11,12);(H,6,7)
InChIKeyANHOOUWAZHXVDL-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.50
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea

2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea (PubChem CID 157169581) has the molecular formula C11H21F3N2O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea
PubChem CID157169581
Molecular FormulaC11H21F3N2O3
Molecular Weight286.29 g/mol
Exact Mass286.15
IUPAC Name2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea
SMILESCC(C)(C)CC(C)(C)NC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N2O.C2HF3O2/c1-8(2,3)6-9(4,5)11-7(10)12;3-2(4,5)1(6)7/h6H2,1-5H3,(H3,10,11,12);(H,6,7)
InChIKeyANHOOUWAZHXVDL-UHFFFAOYSA-N
XLogP2.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea (CID 157169581) is 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea is CC(C)(C)CC(C)(C)NC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea?
The InChIKey is ANHOOUWAZHXVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O.C2HF3O2/c1-8(2,3)6-9(4,5)11-7(10)12;3-2(4,5)1(6)7/h6H2,1-5H3,(H3,10,11,12);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea?
2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea has a molecular weight of 286.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea is sourced from PubChem (CID 157169581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).