3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea

C13H16ClF3N2O3 — CID 122543000

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea
SMILESCOC(CN(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C13H16ClF3N2O3/c1-19(7-11(21-2)22-3)12(20)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-6,11H,7H2,1-3H3,(H,18,20)
InChIKeyLPARZBFJWCEAGV-UHFFFAOYSA-N
MW340.73 g/mol
LogP3.44
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea (PubChem CID 122543000) has the molecular formula C13H16ClF3N2O3 and a molecular weight of 340.73 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea
PubChem CID122543000
Molecular FormulaC13H16ClF3N2O3
Molecular Weight340.73 g/mol
Exact Mass340.08
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea
SMILESCOC(CN(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C13H16ClF3N2O3/c1-19(7-11(21-2)22-3)12(20)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-6,11H,7H2,1-3H3,(H,18,20)
InChIKeyLPARZBFJWCEAGV-UHFFFAOYSA-N
XLogP3.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
3-(4-chloro-3-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903939
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 8018923

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea (CID 122543000) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea is COC(CN(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OC.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea?
The InChIKey is LPARZBFJWCEAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O3/c1-19(7-11(21-2)22-3)12(20)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-6,11H,7H2,1-3H3,(H,18,20).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea has a molecular weight of 340.73 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea is sourced from PubChem (CID 122543000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).