1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid

C9H16F3N3O3 — CID 174864512

IUPAC1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)NC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15N3O.C2HF3O2/c1-8-7(11)10-6-2-4-9-5-3-6;3-2(4,5)1(6)7/h6,9H,2-5H2,1H3,(H2,8,10,11);(H,6,7)
InChIKeyCWQUNETTXHYUGF-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.30
Rot. Bonds1

About 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid

1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid (PubChem CID 174864512) has the molecular formula C9H16F3N3O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
PubChem CID174864512
Molecular FormulaC9H16F3N3O3
Molecular Weight271.24 g/mol
Exact Mass271.11
IUPAC Name1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)NC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15N3O.C2HF3O2/c1-8-7(11)10-6-2-4-9-5-3-6;3-2(4,5)1(6)7/h6,9H,2-5H2,1H3,(H2,8,10,11);(H,6,7)
InChIKeyCWQUNETTXHYUGF-UHFFFAOYSA-N
XLogP0.30
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-piperidin-4-ylurea
CID 18759970
1-ethyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864517
1-piperidin-4-yl-3-(trifluoromethyl)urea
CID 174597636
1-(dimethylamino)-3-piperidin-4-ylurea
CID 174543793
(3S)-N-cyclopropylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171930235
(3R)-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 86642075
1-methyl-3-[6-(trifluoromethyl)piperidin-3-yl]urea
CID 82810862
1-(4-fluorocyclohexyl)-3-methylurea
CID 130670834
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 113353183
1-cyclopropyl-3-[(3R)-pyrrolidin-3-yl]urea
CID 79686058
[(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate
CID 178118975

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid (CID 174864512) is 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid is CNC(=O)NC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid?
The InChIKey is CWQUNETTXHYUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O.C2HF3O2/c1-8-7(11)10-6-2-4-9-5-3-6;3-2(4,5)1(6)7/h6,9H,2-5H2,1H3,(H2,8,10,11);(H,6,7).
What are the key properties of 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid?
1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid has a molecular weight of 271.24 g/mol, XLogP of 0.30, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174864512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).