1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea

C16H14ClF3N2O — CID 108988898

IUPAC1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O/c1-22(10-11-5-3-2-4-6-11)15(23)21-14-8-7-12(17)9-13(14)16(18,19)20/h2-9H,10H2,1H3,(H,21,23)
InChIKeyDMWKCRAMWUBXMC-UHFFFAOYSA-N
MW342.75 g/mol
LogP5.02
Rot. Bonds3

About 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea

1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea (PubChem CID 108988898) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea
PubChem CID108988898
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC Name1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O/c1-22(10-11-5-3-2-4-6-11)15(23)21-14-8-7-12(17)9-13(14)16(18,19)20/h2-9H,10H2,1H3,(H,21,23)
InChIKeyDMWKCRAMWUBXMC-UHFFFAOYSA-N
XLogP5.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.75
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[benzyl(methyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 109020666
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
N',N'-dibenzyl-N-[4-chloro-2-(trifluoromethyl)phenyl]oxamide
CID 108523701
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea
CID 108991173
N'-benzyl-N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-(2-hydroxyethyl)oxamide
CID 108523839
2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637544
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 842100
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea
CID 157270452
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-ethyl-N'-phenyloxamide
CID 108518687
2-[benzenesulfonyl(methyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 45372832
2-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
CID 113179355

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea (CID 108988898) is 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea is CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea?
The InChIKey is DMWKCRAMWUBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c1-22(10-11-5-3-2-4-6-11)15(23)21-14-8-7-12(17)9-13(14)16(18,19)20/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea?
1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea has a molecular weight of 342.75 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea is sourced from PubChem (CID 108988898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).