1-piperidin-4-yl-3-(trifluoromethyl)urea

C7H12F3N3O — CID 174597636

IUPAC1-piperidin-4-yl-3-(trifluoromethyl)urea
SMILESO=C(NC1CCNCC1)NC(F)(F)F
InChIInChI=1S/C7H12F3N3O/c8-7(9,10)13-6(14)12-5-1-3-11-4-2-5/h5,11H,1-4H2,(H2,12,13,14)
InChIKeySQYSTNWZZQHWSV-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.56
Rot. Bonds1

About 1-piperidin-4-yl-3-(trifluoromethyl)urea

1-piperidin-4-yl-3-(trifluoromethyl)urea (PubChem CID 174597636) has the molecular formula C7H12F3N3O and a molecular weight of 211.19 g/mol. Its IUPAC name is 1-piperidin-4-yl-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-piperidin-4-yl-3-(trifluoromethyl)urea
PubChem CID174597636
Molecular FormulaC7H12F3N3O
Molecular Weight211.19 g/mol
Exact Mass211.09
IUPAC Name1-piperidin-4-yl-3-(trifluoromethyl)urea
SMILESO=C(NC1CCNCC1)NC(F)(F)F
InChIInChI=1S/C7H12F3N3O/c8-7(9,10)13-6(14)12-5-1-3-11-4-2-5/h5,11H,1-4H2,(H2,12,13,14)
InChIKeySQYSTNWZZQHWSV-UHFFFAOYSA-N
XLogP0.56
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-cyclododecyl-3-(trifluoromethyl)urea
CID 108865906
1-methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864512
1-methyl-3-piperidin-4-ylurea
CID 18759970
1-ethyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864517
1-cyclopropyl-3-[(3R)-pyrrolidin-3-yl]urea
CID 79686058
1-pyrrolidin-3-yl-3-[(3R)-pyrrolidin-3-yl]urea
CID 66630468
1-(dimethylamino)-3-piperidin-4-ylurea
CID 174543793
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652
1-cyclobutyl-3-pyrrolidin-3-ylurea
CID 116658204
1-piperidin-4-yl-3-pyrrolidin-2-ylurea
CID 117234807
N-piperidin-4-ylcyclopropanecarboxamide
CID 1445166
1-cyclohexyl-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685110

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-3-(trifluoromethyl)urea?
The IUPAC name of 1-piperidin-4-yl-3-(trifluoromethyl)urea (CID 174597636) is 1-piperidin-4-yl-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-piperidin-4-yl-3-(trifluoromethyl)urea?
The canonical SMILES for 1-piperidin-4-yl-3-(trifluoromethyl)urea is O=C(NC1CCNCC1)NC(F)(F)F.
What is the InChIKey of 1-piperidin-4-yl-3-(trifluoromethyl)urea?
The InChIKey is SQYSTNWZZQHWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O/c8-7(9,10)13-6(14)12-5-1-3-11-4-2-5/h5,11H,1-4H2,(H2,12,13,14).
What are the key properties of 1-piperidin-4-yl-3-(trifluoromethyl)urea?
1-piperidin-4-yl-3-(trifluoromethyl)urea has a molecular weight of 211.19 g/mol, XLogP of 0.56, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-3-(trifluoromethyl)urea is sourced from PubChem (CID 174597636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).