1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea

C17H16ClF3N2O — CID 3868756

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
SMILESCc1cc(C)cc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H16ClF3N2O/c1-10-5-11(2)7-12(6-10)9-22-16(24)23-13-3-4-15(18)14(8-13)17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,24)
InChIKeyZCFCDCSSIJXIDQ-UHFFFAOYSA-N
MW356.78 g/mol
LogP5.30
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea (PubChem CID 3868756) has the molecular formula C17H16ClF3N2O and a molecular weight of 356.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
PubChem CID3868756
Molecular FormulaC17H16ClF3N2O
Molecular Weight356.78 g/mol
Exact Mass356.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
SMILESCc1cc(C)cc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H16ClF3N2O/c1-10-5-11(2)7-12(6-10)9-22-16(24)23-13-3-4-15(18)14(8-13)17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,24)
InChIKeyZCFCDCSSIJXIDQ-UHFFFAOYSA-N
XLogP5.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.78
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892905
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,5-dimethylanilino)acetamide
CID 109007487
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 26022207
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 17168215
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
CID 59708703
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880195
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[(3,5-dimethylphenyl)methyl]-3-(4-ethylphenyl)urea
CID 3777161

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea (CID 3868756) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea is Cc1cc(C)cc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea?
The InChIKey is ZCFCDCSSIJXIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O/c1-10-5-11(2)7-12(6-10)9-22-16(24)23-13-3-4-15(18)14(8-13)17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea has a molecular weight of 356.78 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea is sourced from PubChem (CID 3868756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).