1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C16H15F3N2O — CID 98000588

IUPAC1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccccc1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O/c1-11-4-2-3-5-12(11)10-20-15(22)21-14-8-6-13(7-9-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyCRRXMWJPHSZQFG-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.34
Rot. Bonds3

About 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 98000588) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID98000588
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccccc1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O/c1-11-4-2-3-5-12(11)10-20-15(22)21-14-8-6-13(7-9-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyCRRXMWJPHSZQFG-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

Analyze 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108897103
2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 770706
N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945444
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(2-hydroxy-2-phenylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 121112096
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
1-(2,6-difluorophenyl)-3-[(2-methylphenyl)methyl]urea
CID 47133130
1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887
N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109304137

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 98000588) is 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccccc1CNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CRRXMWJPHSZQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-11-4-2-3-5-12(11)10-20-15(22)21-14-8-6-13(7-9-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]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-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98000588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).