1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C9H14F3N3O — CID 114694071

IUPAC1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1=CCNCC1)NCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-15-8(16)14-5-7-1-3-13-4-2-7/h1,13H,2-6H2,(H2,14,15,16)
InChIKeyPHJMISRPSHDASL-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.77
Rot. Bonds3

About 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 114694071) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID114694071
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1=CCNCC1)NCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-15-8(16)14-5-7-1-3-13-4-2-7/h1,13H,2-6H2,(H2,14,15,16)
InChIKeyPHJMISRPSHDASL-UHFFFAOYSA-N
XLogP0.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 114694071) is 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC1=CCNCC1)NCC(F)(F)F.
What is the InChIKey of 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PHJMISRPSHDASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)6-15-8(16)14-5-7-1-3-13-4-2-7/h1,13H,2-6H2,(H2,14,15,16).
What are the key properties of 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 237.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 114694071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).