1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea

C17H16F4N2O — CID 5010709

IUPAC1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2cc(C(F)(F)F)ccc2F)c1C
InChIInChI=1S/C17H16F4N2O/c1-10-4-3-5-15(11(10)2)23-16(24)22-9-12-8-13(17(19,20)21)6-7-14(12)18/h3-8H,9H2,1-2H3,(H2,22,23,24)
InChIKeyBAUVPEDFKZXHJJ-UHFFFAOYSA-N
MW340.32 g/mol
LogP4.78
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea

1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 5010709) has the molecular formula C17H16F4N2O and a molecular weight of 340.32 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID5010709
Molecular FormulaC17H16F4N2O
Molecular Weight340.32 g/mol
Exact Mass340.12
IUPAC Name1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2cc(C(F)(F)F)ccc2F)c1C
InChIInChI=1S/C17H16F4N2O/c1-10-4-3-5-15(11(10)2)23-16(24)22-9-12-8-13(17(19,20)21)6-7-14(12)18/h3-8H,9H2,1-2H3,(H2,22,23,24)
InChIKeyBAUVPEDFKZXHJJ-UHFFFAOYSA-N
XLogP4.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 3468600
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 119070514
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 17263304
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(2-phenoxyphenyl)urea
CID 3763327
1-(2,3-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47238057

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea (CID 5010709) is 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea is Cc1cccc(NC(=O)NCc2cc(C(F)(F)F)ccc2F)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is BAUVPEDFKZXHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O/c1-10-4-3-5-15(11(10)2)23-16(24)22-9-12-8-13(17(19,20)21)6-7-14(12)18/h3-8H,9H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 340.32 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 5010709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).