1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea

C16H15F3N2O2 — CID 135019693

IUPAC1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea
SMILESCN(C)C(=O)Nc1ccc(OC(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C16H15F3N2O2/c1-21(2)15(22)20-14-9-8-12(23-16(17,18)19)10-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,22)
InChIKeyCKVDXJCGNMTROA-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.35
Rot. Bonds3

About 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea

1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea (PubChem CID 135019693) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea
PubChem CID135019693
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea
SMILESCN(C)C(=O)Nc1ccc(OC(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C16H15F3N2O2/c1-21(2)15(22)20-14-9-8-12(23-16(17,18)19)10-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,22)
InChIKeyCKVDXJCGNMTROA-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea (CID 135019693) is 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea is CN(C)C(=O)Nc1ccc(OC(F)(F)F)cc1-c1ccccc1.
What is the InChIKey of 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea?
The InChIKey is CKVDXJCGNMTROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-21(2)15(22)20-14-9-8-12(23-16(17,18)19)10-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,22).
What are the key properties of 1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea?
1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 324.30 g/mol, XLogP of 4.35, 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-[2-phenyl-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 135019693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).