1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

C19H21F3N2O4 — CID 86841804

IUPAC1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCOCCOc1ccccc1NC(=O)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O4/c1-26-9-10-27-17-8-3-2-7-16(17)24-18(25)23-12-14-5-4-6-15(11-14)28-13-19(20,21)22/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,25)
InChIKeyULOOAMDBLFAJRZ-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.97
Rot. Bonds9

About 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 86841804) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
PubChem CID86841804
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCOCCOc1ccccc1NC(=O)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O4/c1-26-9-10-27-17-8-3-2-7-16(17)24-18(25)23-12-14-5-4-6-15(11-14)28-13-19(20,21)22/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,25)
InChIKeyULOOAMDBLFAJRZ-UHFFFAOYSA-N
XLogP3.97
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 47034671
N-[2-methoxy-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 55744578
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 87005494
1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 112835406
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 38268450
N-[1-oxo-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 55712296
1-(4-hydroxy-3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111454340
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
3-amino-2-methyl-3-phenyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119712578
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109460103
2-hydroxy-5-methoxy-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 112827443
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 86841804) is 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is COCCOc1ccccc1NC(=O)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The InChIKey is ULOOAMDBLFAJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-26-9-10-27-17-8-3-2-7-16(17)24-18(25)23-12-14-5-4-6-15(11-14)28-13-19(20,21)22/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 398.38 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 86841804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).