1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid

C11H20F3N3O3 — CID 68961565

IUPAC1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19N3O.C2HF3O2/c1-2-11-9(13)12-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h7-8H,2-6,10H2,1H3,(H2,11,12,13);(H,6,7)
InChIKeySBHJEBJNDWTIQO-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.21
Rot. Bonds2

About 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid

1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid (PubChem CID 68961565) has the molecular formula C11H20F3N3O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid
PubChem CID68961565
Molecular FormulaC11H20F3N3O3
Molecular Weight299.29 g/mol
Exact Mass299.15
IUPAC Name1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19N3O.C2HF3O2/c1-2-11-9(13)12-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h7-8H,2-6,10H2,1H3,(H2,11,12,13);(H,6,7)
InChIKeySBHJEBJNDWTIQO-UHFFFAOYSA-N
XLogP1.21
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid (CID 68961565) is 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid is CCNC(=O)NC1CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is SBHJEBJNDWTIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O.C2HF3O2/c1-2-11-9(13)12-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h7-8H,2-6,10H2,1H3,(H2,11,12,13);(H,6,7).
What are the key properties of 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 299.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-3-ethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).