1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

C14H16F6N2O3 — CID 78878567

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H16F6N2O3/c15-13(16,17)8-24-6-5-21-12(23)22-7-10-1-3-11(4-2-10)25-9-14(18,19)20/h1-4H,5-9H2,(H2,21,22,23)
InChIKeyUGTCIRUXTMEEQY-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.01
Rot. Bonds8

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 78878567) has the molecular formula C14H16F6N2O3 and a molecular weight of 374.28 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
PubChem CID78878567
Molecular FormulaC14H16F6N2O3
Molecular Weight374.28 g/mol
Exact Mass374.11
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H16F6N2O3/c15-13(16,17)8-24-6-5-21-12(23)22-7-10-1-3-11(4-2-10)25-9-14(18,19)20/h1-4H,5-9H2,(H2,21,22,23)
InChIKeyUGTCIRUXTMEEQY-UHFFFAOYSA-N
XLogP3.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.01
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

N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871035
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111618470
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119277633
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea
CID 31067722
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
2-(methylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119701626
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
3,5-difluoro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293255
2-(ethylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60718885

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 78878567) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is O=C(NCCOCC(F)(F)F)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The InChIKey is UGTCIRUXTMEEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6N2O3/c15-13(16,17)8-24-6-5-21-12(23)22-7-10-1-3-11(4-2-10)25-9-14(18,19)20/h1-4H,5-9H2,(H2,21,22,23).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 374.28 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 78878567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).