1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C18H19F3N2O2 — CID 112973376

IUPAC1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(C)c1OCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O2/c1-12-5-3-6-13(2)16(12)25-10-9-22-17(24)23-15-8-4-7-14(11-15)18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyLYABSOKVNBBQLW-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.52
Rot. Bonds5

About 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 112973376) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID112973376
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(C)c1OCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O2/c1-12-5-3-6-13(2)16(12)25-10-9-22-17(24)23-15-8-4-7-14(11-15)18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyLYABSOKVNBBQLW-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112976406
N-[3-[2-(2,3,6-trimethylphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112974359
1-(5-methylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170254167
1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974633
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
1-(2-quinolin-6-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 112975894
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 112973376) is 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cccc(C)c1OCCNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LYABSOKVNBBQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-12-5-3-6-13(2)16(12)25-10-9-22-17(24)23-15-8-4-7-14(11-15)18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 352.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 112973376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).