3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea

C15H12ClF3N2O — CID 108991173

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H12ClF3N2O/c1-21(11-5-3-2-4-6-11)14(22)20-13-8-7-10(16)9-12(13)15(17,18)19/h2-9H,1H3,(H,20,22)
InChIKeyMTBNGZHUKPYAOZ-UHFFFAOYSA-N
MW328.72 g/mol
LogP5.03
Rot. Bonds2

About 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea

3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea (PubChem CID 108991173) has the molecular formula C15H12ClF3N2O and a molecular weight of 328.72 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea
PubChem CID108991173
Molecular FormulaC15H12ClF3N2O
Molecular Weight328.72 g/mol
Exact Mass328.06
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H12ClF3N2O/c1-21(11-5-3-2-4-6-11)14(22)20-13-8-7-10(16)9-12(13)15(17,18)19/h2-9H,1H3,(H,20,22)
InChIKeyMTBNGZHUKPYAOZ-UHFFFAOYSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea
CID 108988898
N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-ethyl-N'-phenyloxamide
CID 108518687
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637544
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(N-ethylanilino)propanamide
CID 109036576
N',N'-dibenzyl-N-[4-chloro-2-(trifluoromethyl)phenyl]oxamide
CID 108523701
3-[benzyl(methyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 109020666
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethylamino]-2-phenylacetamide
CID 2562154
2-[benzenesulfonyl(methyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 45372832

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea (CID 108991173) is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea is CN(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea?
The InChIKey is MTBNGZHUKPYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O/c1-21(11-5-3-2-4-6-11)14(22)20-13-8-7-10(16)9-12(13)15(17,18)19/h2-9H,1H3,(H,20,22).
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea?
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea has a molecular weight of 328.72 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 108991173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).