1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea

C13H17F3N2O — CID 108892591

IUPAC1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea
SMILESCCN(C(=O)Nc1ccc(F)c(F)c1F)C(C)(C)C
InChIInChI=1S/C13H17F3N2O/c1-5-18(13(2,3)4)12(19)17-9-7-6-8(14)10(15)11(9)16/h6-7H,5H2,1-4H3,(H,17,19)
InChIKeyFGWIIBPQWHTUOB-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.76
Rot. Bonds2

About 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea

1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea (PubChem CID 108892591) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea
PubChem CID108892591
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea
SMILESCCN(C(=O)Nc1ccc(F)c(F)c1F)C(C)(C)C
InChIInChI=1S/C13H17F3N2O/c1-5-18(13(2,3)4)12(19)17-9-7-6-8(14)10(15)11(9)16/h6-7H,5H2,1-4H3,(H,17,19)
InChIKeyFGWIIBPQWHTUOB-UHFFFAOYSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
CID 95258347
N'-tert-butyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108506939
2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 78781855
3-(4-bromophenyl)-1-tert-butyl-1-ethylurea
CID 108869301
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82802624
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
N-(2,3,4-trifluorophenyl)carbamoyl chloride
CID 135378895
N-(2-ethyl-6-methylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108968426
2-[ethyl(3-hydroxypropyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 115674927
N-ethyl-2,2-dimethyl-N-(3-methylphenyl)-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108970173
1-benzyl-1-tert-butyl-3-(2-fluorophenyl)urea
CID 4803240
1-N-tert-butyl-2-N-(2,3,4-trifluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109139689

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea (CID 108892591) is 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea is CCN(C(=O)Nc1ccc(F)c(F)c1F)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is FGWIIBPQWHTUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-5-18(13(2,3)4)12(19)17-9-7-6-8(14)10(15)11(9)16/h6-7H,5H2,1-4H3,(H,17,19).
What are the key properties of 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea?
1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 274.29 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 108892591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).