1,1-diethyl-3-(2,4,5-trifluorophenyl)urea

C11H13F3N2O — CID 115613885

IUPAC1,1-diethyl-3-(2,4,5-trifluorophenyl)urea
SMILESCCN(CC)C(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C11H13F3N2O/c1-3-16(4-2)11(17)15-10-6-8(13)7(12)5-9(10)14/h5-6H,3-4H2,1-2H3,(H,15,17)
InChIKeyXICJSUQHBJFLSF-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.98
Rot. Bonds3

About 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea

1,1-diethyl-3-(2,4,5-trifluorophenyl)urea (PubChem CID 115613885) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(2,4,5-trifluorophenyl)urea
PubChem CID115613885
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1,1-diethyl-3-(2,4,5-trifluorophenyl)urea
SMILESCCN(CC)C(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C11H13F3N2O/c1-3-16(4-2)11(17)15-10-6-8(13)7(12)5-9(10)14/h5-6H,3-4H2,1-2H3,(H,15,17)
InChIKeyXICJSUQHBJFLSF-UHFFFAOYSA-N
XLogP2.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]acetic acid
CID 62809193
3-(2-amino-4-fluorophenyl)-1,1-diethylurea
CID 79154224
N-(2,4,5-trifluorophenyl)propanamide
CID 63372836
1,1-diethyl-3-(2-fluoro-4-sulfamoylphenyl)urea
CID 79162190
2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62809713
2-(diethylcarbamoylamino)-6-fluorobenzoic acid
CID 61187513
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967
3-(2-amino-4-hydroxyphenyl)-1,1-diethylurea
CID 107698052
(2,4,5-trifluorophenyl)carbamic acid
CID 89413895
2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425390
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea (CID 115613885) is 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea is CCN(CC)C(=O)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is XICJSUQHBJFLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-3-16(4-2)11(17)15-10-6-8(13)7(12)5-9(10)14/h5-6H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea?
1,1-diethyl-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 246.23 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 115613885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).