1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C16H15F3N2O — CID 4531191

IUPAC1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3N2O/c1-11-5-7-14(8-6-11)21-15(22)20-10-12-3-2-4-13(9-12)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyIGRJUKZWIRXWAF-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.34
Rot. Bonds3

About 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 4531191) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID4531191
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3N2O/c1-11-5-7-14(8-6-11)21-15(22)20-10-12-3-2-4-13(9-12)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyIGRJUKZWIRXWAF-UHFFFAOYSA-N
XLogP4.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 167753162
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
4-methyl-N-[3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzamide
CID 27654804
1-(2,3-dichlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4678007
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 4531191) is 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is Cc1ccc(NC(=O)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is IGRJUKZWIRXWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-11-5-7-14(8-6-11)21-15(22)20-10-12-3-2-4-13(9-12)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 308.30 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 4531191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).