1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea

C13H17F5N2O4Si — CID 90174028

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea
SMILESCO[Si](CCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)(OC)OC
InChIInChI=1S/C13H17F5N2O4Si/c1-22-25(23-2,24-3)6-4-5-19-13(21)20-12-10(17)8(15)7(14)9(16)11(12)18/h4-6H2,1-3H3,(H2,19,20,21)
InChIKeyHQDVABZUUISHCR-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.77
Rot. Bonds8

About 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea

1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea (PubChem CID 90174028) has the molecular formula C13H17F5N2O4Si and a molecular weight of 388.37 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea
PubChem CID90174028
Molecular FormulaC13H17F5N2O4Si
Molecular Weight388.37 g/mol
Exact Mass388.09
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea
SMILESCO[Si](CCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)(OC)OC
InChIInChI=1S/C13H17F5N2O4Si/c1-22-25(23-2,24-3)6-4-5-19-13(21)20-12-10(17)8(15)7(14)9(16)11(12)18/h4-6H2,1-3H3,(H2,19,20,21)
InChIKeyHQDVABZUUISHCR-UHFFFAOYSA-N
XLogP2.77
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[3-[ethyl(dimethoxy)silyl]propyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 90184613
1-[4-[dimethoxy(methyl)silyl]butyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 90172008
1-(2,3,4,5,6-pentafluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
CID 90170840
(2,3,4,5,6-pentafluorophenyl) N-[3-[ethoxy(dimethoxy)silyl]propyl]carbamate
CID 90171901
(2,3,4,5,6-pentafluorophenyl) N-[3-[methoxy-di(propan-2-yloxy)silyl]propyl]carbamate
CID 90172511
N,N'-bis(3-trimethoxysilylpropyl)oxamide
CID 122383973
1-[2-(methylamino)ethyl]-3-(3-trimethoxysilylpropyl)urea
CID 58846540
N-[3-[diethoxy(methoxy)silyl]propyl]-2,3,4,5,6-pentafluorobenzamide
CID 90175282
N-(3-trimethoxysilylpropyl)carbamate
CID 19019611
1-(2,3,4,5,6-pentafluorophenyl)-3-(5-propoxytetradecyl)urea
CID 150831276
3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea
CID 20743189
1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea
CID 151001293

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea (CID 90174028) is 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea is CO[Si](CCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)(OC)OC.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea?
The InChIKey is HQDVABZUUISHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5N2O4Si/c1-22-25(23-2,24-3)6-4-5-19-13(21)20-12-10(17)8(15)7(14)9(16)11(12)18/h4-6H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea?
1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea has a molecular weight of 388.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea is sourced from PubChem (CID 90174028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).