1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea

C12H13F3N2O2 — CID 72859620

IUPAC1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea
SMILESCC1(CNC(=O)Nc2cc(F)cc(F)c2F)COC1
InChIInChI=1S/C12H13F3N2O2/c1-12(5-19-6-12)4-16-11(18)17-9-3-7(13)2-8(14)10(9)15/h2-3H,4-6H2,1H3,(H2,16,17,18)
InChIKeySOIQBHDXPHSLMD-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.26
Rot. Bonds3

About 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea

1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea (PubChem CID 72859620) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea
PubChem CID72859620
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea
SMILESCC1(CNC(=O)Nc2cc(F)cc(F)c2F)COC1
InChIInChI=1S/C12H13F3N2O2/c1-12(5-19-6-12)4-16-11(18)17-9-3-7(13)2-8(14)10(9)15/h2-3H,4-6H2,1H3,(H2,16,17,18)
InChIKeySOIQBHDXPHSLMD-UHFFFAOYSA-N
XLogP2.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-3-[(3-methyloxetan-3-yl)methyl]urea
CID 112690764
2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 62813246
1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea
CID 125177285
2-(4-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
CID 78957558
1-[(3-methyloxetan-3-yl)methyl]-3-(2-propylphenyl)urea
CID 72866555
2-chloro-N-[(2,3,5-trifluorophenyl)carbamoyl]acetamide
CID 62814110
1-(3-methoxyphenyl)-3-[(3-methyloxetan-3-yl)methyl]urea
CID 113235126
4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
CID 62811831
3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide
CID 62814231
2-fluoro-3-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 80710754
2-(2-fluorophenoxy)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 78956697
1-cyclopropyl-3-[(3-methyloxetan-3-yl)methyl]urea
CID 115624323

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea?
The IUPAC name of 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea (CID 72859620) is 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea is CC1(CNC(=O)Nc2cc(F)cc(F)c2F)COC1.
What is the InChIKey of 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea?
The InChIKey is SOIQBHDXPHSLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-12(5-19-6-12)4-16-11(18)17-9-3-7(13)2-8(14)10(9)15/h2-3H,4-6H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea?
1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea has a molecular weight of 274.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea is sourced from PubChem (CID 72859620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).