1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea

C13H16ClF3N2O2 — CID 21398145

IUPAC1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)N(COCCCl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16ClF3N2O2/c1-18(2)12(20)19(9-21-8-7-14)11-5-3-10(4-6-11)13(15,16)17/h3-6H,7-9H2,1-2H3
InChIKeySYFDQZJNZNPAPI-UHFFFAOYSA-N
MW324.73 g/mol
LogP3.41
Rot. Bonds5

About 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea

1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea (PubChem CID 21398145) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea
PubChem CID21398145
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)N(COCCCl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16ClF3N2O2/c1-18(2)12(20)19(9-21-8-7-14)11-5-3-10(4-6-11)13(15,16)17/h3-6H,7-9H2,1-2H3
InChIKeySYFDQZJNZNPAPI-UHFFFAOYSA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea (CID 21398145) is 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea is CN(C)C(=O)N(COCCCl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is SYFDQZJNZNPAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-18(2)12(20)19(9-21-8-7-14)11-5-3-10(4-6-11)13(15,16)17/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea?
1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 324.73 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 21398145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).