1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea

C15H11F5N2O2 — CID 112976455

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(NCCOc1ccc(F)c(F)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H11F5N2O2/c16-9-2-1-8(7-11(9)18)24-6-5-21-15(23)22-12-4-3-10(17)13(19)14(12)20/h1-4,7H,5-6H2,(H2,21,22,23)
InChIKeyFCJXTWSWFJGRPE-UHFFFAOYSA-N
MW346.26 g/mol
LogP3.58
Rot. Bonds5

About 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea

1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 112976455) has the molecular formula C15H11F5N2O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID112976455
Molecular FormulaC15H11F5N2O2
Molecular Weight346.26 g/mol
Exact Mass346.07
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(NCCOc1ccc(F)c(F)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H11F5N2O2/c16-9-2-1-8(7-11(9)18)24-6-5-21-15(23)22-12-4-3-10(17)13(19)14(12)20/h1-4,7H,5-6H2,(H2,21,22,23)
InChIKeyFCJXTWSWFJGRPE-UHFFFAOYSA-N
XLogP3.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethylphenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 112972178
1-(2,4-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976443
1-(2,5-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976444
1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976389
1-[2-(2-hydroxyethoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 108892530
1-[2-(2-ethylphenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 112971807
1-(4-amino-3,5-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 86807501
1-[2-(3,4-difluorophenoxy)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 112976375
1-[2-(4-chlorophenoxy)ethyl]-3-(3,4-difluorophenyl)urea
CID 112971005
1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111435092
1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112976406
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 112975591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea (CID 112976455) is 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea is O=C(NCCOc1ccc(F)c(F)c1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is FCJXTWSWFJGRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N2O2/c16-9-2-1-8(7-11(9)18)24-6-5-21-15(23)22-12-4-3-10(17)13(19)14(12)20/h1-4,7H,5-6H2,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea?
1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 346.26 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 112976455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).