[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea

C13H16F3N3O2 — CID 91432026

IUPAC[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea
SMILESNC(=O)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-9(6-11(7-10)18-12(17)20)8-19-1-3-21-4-2-19/h5-7H,1-4,8H2,(H3,17,18,20)
InChIKeyKWUGFCJPMVDAOP-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.03
Rot. Bonds3

About [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea

[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 91432026) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID91432026
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea
SMILESNC(=O)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-9(6-11(7-10)18-12(17)20)8-19-1-3-21-4-2-19/h5-7H,1-4,8H2,(H3,17,18,20)
InChIKeyKWUGFCJPMVDAOP-UHFFFAOYSA-N
XLogP2.03
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea (CID 91432026) is [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea is NC(=O)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is KWUGFCJPMVDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-9(6-11(7-10)18-12(17)20)8-19-1-3-21-4-2-19/h5-7H,1-4,8H2,(H3,17,18,20).
What are the key properties of [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 303.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91432026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).