1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

C17H25F3N2O2 — CID 60546856

IUPAC1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCCCCCC(C)NC(=O)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H25F3N2O2/c1-3-4-5-7-13(2)22-16(23)21-11-14-8-6-9-15(10-14)24-12-17(18,19)20/h6,8-10,13H,3-5,7,11-12H2,1-2H3,(H2,21,22,23)
InChIKeyCAFYGKFPBIEGDN-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.40
Rot. Bonds9

About 1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 60546856) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
PubChem CID60546856
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Name1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCCCCCC(C)NC(=O)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H25F3N2O2/c1-3-4-5-7-13(2)22-16(23)21-11-14-8-6-9-15(10-14)24-12-17(18,19)20/h6,8-10,13H,3-5,7,11-12H2,1-2H3,(H2,21,22,23)
InChIKeyCAFYGKFPBIEGDN-UHFFFAOYSA-N
XLogP4.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.40
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-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The IUPAC name of 1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 60546856) is 1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is CCCCCC(C)NC(=O)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The InChIKey is CAFYGKFPBIEGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-3-4-5-7-13(2)22-16(23)21-11-14-8-6-9-15(10-14)24-12-17(18,19)20/h6,8-10,13H,3-5,7,11-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
1-heptan-2-yl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 346.39 g/mol, XLogP of 4.40, 9 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-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 60546856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).