1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea

C18H18ClF3N2O2 — CID 108880195

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H18ClF3N2O2/c1-10-4-5-11(2)16(12(10)3)26-9-23-17(25)24-13-6-7-15(19)14(8-13)18(20,21)22/h4-8H,9H2,1-3H3,(H2,23,24,25)
InChIKeyLOCWIFNALPSSJI-UHFFFAOYSA-N
MW386.80 g/mol
LogP5.44
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880195) has the molecular formula C18H18ClF3N2O2 and a molecular weight of 386.80 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880195
Molecular FormulaC18H18ClF3N2O2
Molecular Weight386.80 g/mol
Exact Mass386.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H18ClF3N2O2/c1-10-4-5-11(2)16(12(10)3)26-9-23-17(25)24-13-6-7-15(19)14(8-13)18(20,21)22/h4-8H,9H2,1-3H3,(H2,23,24,25)
InChIKeyLOCWIFNALPSSJI-UHFFFAOYSA-N
XLogP5.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.80
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]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-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 1188923
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892905
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880105
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108880080
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878230
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880195) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is Cc1ccc(C)c(OCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is LOCWIFNALPSSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2/c1-10-4-5-11(2)16(12(10)3)26-9-23-17(25)24-13-6-7-15(19)14(8-13)18(20,21)22/h4-8H,9H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 386.80 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).