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

C17H17F3N2O — CID 3822404

IUPAC1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C17H17F3N2O/c1-11-3-8-15(12(2)9-11)22-16(23)21-10-13-4-6-14(7-5-13)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23)
InChIKeyCVCHQHYCFBUWDR-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.64
Rot. Bonds3

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

1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 3822404) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID3822404
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C17H17F3N2O/c1-11-3-8-15(12(2)9-11)22-16(23)21-10-13-4-6-14(7-5-13)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23)
InChIKeyCVCHQHYCFBUWDR-UHFFFAOYSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7889939
1-(7-methyl-1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 22337684
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167
1-(2,4-dimethylphenyl)-3-prop-2-ynylurea
CID 97180603
1-[(2,5-difluorophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 3714808
1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3862295
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
N'-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 16799810

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 3822404) is 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is Cc1ccc(NC(=O)NCc2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is CVCHQHYCFBUWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-11-3-8-15(12(2)9-11)22-16(23)21-10-13-4-6-14(7-5-13)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 322.33 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 3822404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).