3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

C17H17F3N2O — CID 24664938

IUPAC3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C17H17F3N2O/c1-22(16(23)21-11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)17(18,19)20/h2-10H,11-12H2,1H3,(H,21,23)
InChIKeyKEEIJRMVCOLNJV-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.05
Rot. Bonds4

About 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 24664938) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID24664938
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C17H17F3N2O/c1-22(16(23)21-11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)17(18,19)20/h2-10H,11-12H2,1H3,(H,21,23)
InChIKeyKEEIJRMVCOLNJV-UHFFFAOYSA-N
XLogP4.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[2-(aminomethyl)phenyl]methyl]-3-benzyl-1-methylurea
CID 107653273
1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 55578637
3-(3-cyclopentylpropyl)-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 55575637
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456996
2-[methyl-[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 119346109
2-amino-N-methyl-2-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120587851
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 112829816
3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
CID 24664576
N-benzyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108961605

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 24664938) is 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is CN(Cc1ccccc1C(F)(F)F)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is KEEIJRMVCOLNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-22(16(23)21-11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)17(18,19)20/h2-10H,11-12H2,1H3,(H,21,23).
What are the key properties of 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 322.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 24664938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).