1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea

C18H25F3N2O2 — CID 175464386

IUPAC1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea
SMILESCCCCCC(C)NC(=O)NC1(c2cccc(C(F)(F)F)c2)COC1
InChIInChI=1S/C18H25F3N2O2/c1-3-4-5-7-13(2)22-16(24)23-17(11-25-12-17)14-8-6-9-15(10-14)18(19,20)21/h6,8-10,13H,3-5,7,11-12H2,1-2H3,(H2,22,23,24)
InChIKeyMTDBPBMMYAESQO-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.20
Rot. Bonds7

About 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea

1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea (PubChem CID 175464386) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea
PubChem CID175464386
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea
SMILESCCCCCC(C)NC(=O)NC1(c2cccc(C(F)(F)F)c2)COC1
InChIInChI=1S/C18H25F3N2O2/c1-3-4-5-7-13(2)22-16(24)23-17(11-25-12-17)14-8-6-9-15(10-14)18(19,20)21/h6,8-10,13H,3-5,7,11-12H2,1-2H3,(H2,22,23,24)
InChIKeyMTDBPBMMYAESQO-UHFFFAOYSA-N
XLogP4.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea?
The IUPAC name of 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea (CID 175464386) is 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea.
What is the SMILES notation for 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea?
The canonical SMILES for 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea is CCCCCC(C)NC(=O)NC1(c2cccc(C(F)(F)F)c2)COC1.
What is the InChIKey of 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea?
The InChIKey is MTDBPBMMYAESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-3-4-5-7-13(2)22-16(24)23-17(11-25-12-17)14-8-6-9-15(10-14)18(19,20)21/h6,8-10,13H,3-5,7,11-12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea?
1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea has a molecular weight of 358.40 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]oxetan-3-yl]urea is sourced from PubChem (CID 175464386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).