1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C19H20ClF3N2O3 — CID 60600233

IUPAC1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCOCCOc1c(Cl)cccc1NC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N2O3/c1-2-27-9-10-28-17-15(20)7-4-8-16(17)25-18(26)24-12-13-5-3-6-14(11-13)19(21,22)23/h3-8,11H,2,9-10,12H2,1H3,(H2,24,25,26)
InChIKeyVGZUQIZDSGSGCN-UHFFFAOYSA-N
MW416.83 g/mol
LogP5.10
Rot. Bonds8

About 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 60600233) has the molecular formula C19H20ClF3N2O3 and a molecular weight of 416.83 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID60600233
Molecular FormulaC19H20ClF3N2O3
Molecular Weight416.83 g/mol
Exact Mass416.11
IUPAC Name1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCOCCOc1c(Cl)cccc1NC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N2O3/c1-2-27-9-10-28-17-15(20)7-4-8-16(17)25-18(26)24-12-13-5-3-6-14(11-13)19(21,22)23/h3-8,11H,2,9-10,12H2,1H3,(H2,24,25,26)
InChIKeyVGZUQIZDSGSGCN-UHFFFAOYSA-N
XLogP5.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4678007
2-(2-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 8871375
3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1,1-diethylurea
CID 56821996
4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122078222
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
1-(2-chlorophenyl)-3-[(3-ethoxyphenyl)methyl]urea
CID 51046185
3-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302410
2-(4-aminophenyl)-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]acetamide
CID 119747202
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 86863737
(2R)-2-(2-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100536953
1-(3-chloro-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 47442366

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 60600233) is 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is CCOCCOc1c(Cl)cccc1NC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is VGZUQIZDSGSGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O3/c1-2-27-9-10-28-17-15(20)7-4-8-16(17)25-18(26)24-12-13-5-3-6-14(11-13)19(21,22)23/h3-8,11H,2,9-10,12H2,1H3,(H2,24,25,26).
What are the key properties of 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 416.83 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 60600233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).