1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C13H16F3N3O — CID 117235419

IUPAC1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NCC1CNC1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)11-3-1-2-9(4-11)7-18-12(20)19-8-10-5-17-6-10/h1-4,10,17H,5-8H2,(H2,18,19,20)
InChIKeyNYNRSZJJHLXUGL-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.72
Rot. Bonds4

About 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 117235419) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID117235419
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NCC1CNC1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)11-3-1-2-9(4-11)7-18-12(20)19-8-10-5-17-6-10/h1-4,10,17H,5-8H2,(H2,18,19,20)
InChIKeyNYNRSZJJHLXUGL-UHFFFAOYSA-N
XLogP1.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235427
1-[(3-hydroxycyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 111503910
1-(azetidin-3-ylmethyl)-3-benzylurea
CID 117235420
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 118759854
4-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962314
N-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 60547814
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 60867747
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
CID 36505459

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 117235419) is 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cccc(C(F)(F)F)c1)NCC1CNC1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is NYNRSZJJHLXUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)11-3-1-2-9(4-11)7-18-12(20)19-8-10-5-17-6-10/h1-4,10,17H,5-8H2,(H2,18,19,20).
What are the key properties of 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 287.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 117235419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).