1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea

C17H16F4N2O — CID 3687858

IUPAC1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCc2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C17H16F4N2O/c1-10-5-11(2)7-14(6-10)23-16(24)22-9-12-3-4-13(8-15(12)18)17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,24)
InChIKeyYVJOMBHAIWBYNJ-UHFFFAOYSA-N
MW340.32 g/mol
LogP4.78
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea

1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 3687858) has the molecular formula C17H16F4N2O and a molecular weight of 340.32 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID3687858
Molecular FormulaC17H16F4N2O
Molecular Weight340.32 g/mol
Exact Mass340.12
IUPAC Name1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCc2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C17H16F4N2O/c1-10-5-11(2)7-14(6-10)23-16(24)22-9-12-3-4-13(8-15(12)18)17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,24)
InChIKeyYVJOMBHAIWBYNJ-UHFFFAOYSA-N
XLogP4.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea (CID 3687858) is 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea is Cc1cc(C)cc(NC(=O)NCc2ccc(C(F)(F)F)cc2F)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is YVJOMBHAIWBYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O/c1-10-5-11(2)7-14(6-10)23-16(24)22-9-12-3-4-13(8-15(12)18)17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 340.32 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 3687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).