1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid

C9H18F3N3O3 — CID 87486777

IUPAC1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NC(C)(C)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C7H17N3O.C2HF3O2/c1-4-9-6(11)10-7(2,3)5-8;3-2(4,5)1(6)7/h4-5,8H2,1-3H3,(H2,9,10,11);(H,6,7)
InChIKeyQQVBGTWBQPFHFW-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.68
Rot. Bonds3

About 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid

1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid (PubChem CID 87486777) has the molecular formula C9H18F3N3O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid
PubChem CID87486777
Molecular FormulaC9H18F3N3O3
Molecular Weight273.25 g/mol
Exact Mass273.13
IUPAC Name1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NC(C)(C)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C7H17N3O.C2HF3O2/c1-4-9-6(11)10-7(2,3)5-8;3-2(4,5)1(6)7/h4-5,8H2,1-3H3,(H2,9,10,11);(H,6,7)
InChIKeyQQVBGTWBQPFHFW-UHFFFAOYSA-N
XLogP0.68
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid (CID 87486777) is 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid is CCNC(=O)NC(C)(C)CN.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is QQVBGTWBQPFHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O.C2HF3O2/c1-4-9-6(11)10-7(2,3)5-8;3-2(4,5)1(6)7/h4-5,8H2,1-3H3,(H2,9,10,11);(H,6,7).
What are the key properties of 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid?
1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 273.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2-methylpropan-2-yl)-3-ethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87486777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).