1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea

C16H15F3N2O2 — CID 70613271

IUPAC1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
SMILESCN(C)C(=O)Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3N2O2/c1-21(2)15(22)20-12-6-4-8-14(10-12)23-13-7-3-5-11(9-13)16(17,18)19/h3-10H,1-2H3,(H,20,22)
InChIKeyPDAXCLBSTLJWSG-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.59
Rot. Bonds3

About 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea

1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea (PubChem CID 70613271) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
PubChem CID70613271
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
SMILESCN(C)C(=O)Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3N2O2/c1-21(2)15(22)20-12-6-4-8-14(10-12)23-13-7-3-5-11(9-13)16(17,18)19/h3-10H,1-2H3,(H,20,22)
InChIKeyPDAXCLBSTLJWSG-UHFFFAOYSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
4-(3-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16650952
3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 67115009
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
1-methoxy-1-methyl-3-(3-phenoxyphenyl)urea
CID 13424071
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 154354047
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 21486796
[3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate
CID 165341735
3-[3-(2-aminoethoxy)phenyl]-1,1-dimethylurea
CID 79154063

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea (CID 70613271) is 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea is CN(C)C(=O)Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea?
The InChIKey is PDAXCLBSTLJWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-21(2)15(22)20-12-6-4-8-14(10-12)23-13-7-3-5-11(9-13)16(17,18)19/h3-10H,1-2H3,(H,20,22).
What are the key properties of 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea?
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea has a molecular weight of 324.30 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea is sourced from PubChem (CID 70613271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).