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

C11H20F3N3O3 — CID 68529949

IUPAC3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19N3O.C2HF3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h7-8H,3-6,10H2,1-2H3,(H,11,13);(H,6,7)
InChIKeyZIQVPVWEAVCHMV-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.16
Rot. Bonds1

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

3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 68529949) has the molecular formula C11H20F3N3O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID68529949
Molecular FormulaC11H20F3N3O3
Molecular Weight299.29 g/mol
Exact Mass299.15
IUPAC Name3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19N3O.C2HF3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h7-8H,3-6,10H2,1-2H3,(H,11,13);(H,6,7)
InChIKeyZIQVPVWEAVCHMV-UHFFFAOYSA-N
XLogP1.16
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 68529949) is 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC1CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is ZIQVPVWEAVCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O.C2HF3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h7-8H,3-6,10H2,1-2H3,(H,11,13);(H,6,7).
What are the key properties of 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 299.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68529949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).