1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea

C21H25F3N2O — CID 2796376

IUPAC1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCCCCc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N2O/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)25-20(27)26-19-11-8-7-10-18(19)21(22,23)24/h7-8,10-15H,2-6,9H2,1H3,(H2,25,26,27)
InChIKeyXXLWXLIIRPXZEW-UHFFFAOYSA-N
MW378.44 g/mol
LogP6.86
Rot. Bonds8

About 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 2796376) has the molecular formula C21H25F3N2O and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID2796376
Molecular FormulaC21H25F3N2O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCCCCc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N2O/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)25-20(27)26-19-11-8-7-10-18(19)21(22,23)24/h7-8,10-15H,2-6,9H2,1H3,(H2,25,26,27)
InChIKeyXXLWXLIIRPXZEW-UHFFFAOYSA-N
XLogP6.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 2796376) is 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea is CCCCCCCc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is XXLWXLIIRPXZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)25-20(27)26-19-11-8-7-10-18(19)21(22,23)24/h7-8,10-15H,2-6,9H2,1H3,(H2,25,26,27).
What are the key properties of 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 378.44 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2796376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).