1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea

C20H31F5N2O4Si — CID 90170842

IUPAC1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
SMILESCC(C)O[Si](CCCCN(F)C(=O)N(F)c1ccc(F)c(F)c1F)(OC(C)C)OC(C)C
InChIInChI=1S/C20H31F5N2O4Si/c1-13(2)29-32(30-14(3)4,31-15(5)6)12-8-7-11-26(24)20(28)27(25)17-10-9-16(21)18(22)19(17)23/h9-10,13-15H,7-8,11-12H2,1-6H3
InChIKeyQLYPUMAPGLPFKO-UHFFFAOYSA-N
MW486.55 g/mol
LogP6.10
Rot. Bonds12

About 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea

1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea (PubChem CID 90170842) has the molecular formula C20H31F5N2O4Si and a molecular weight of 486.55 g/mol. Its IUPAC name is 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea.

Molecular Properties

Compound Name1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
PubChem CID90170842
Molecular FormulaC20H31F5N2O4Si
Molecular Weight486.55 g/mol
Exact Mass486.20
IUPAC Name1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
SMILESCC(C)O[Si](CCCCN(F)C(=O)N(F)c1ccc(F)c(F)c1F)(OC(C)C)OC(C)C
InChIInChI=1S/C20H31F5N2O4Si/c1-13(2)29-32(30-14(3)4,31-15(5)6)12-8-7-11-26(24)20(28)27(25)17-10-9-16(21)18(22)19(17)23/h9-10,13-15H,7-8,11-12H2,1-6H3
InChIKeyQLYPUMAPGLPFKO-UHFFFAOYSA-N
XLogP6.10
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate
CID 90174159
1-[3-[ethoxy(dimethoxy)silyl]propyl]-1,3-difluoro-3-(2,3,4-trifluorophenyl)urea
CID 90170159
1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea
CID 90170838
N,2,3,4,5-pentafluoro-N-(3-trimethoxysilylpropyl)benzamide
CID 90170601
1-(2,3,4,5,6-pentafluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
CID 90170840
[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate
CID 90172480
4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate
CID 90172340
1,3-bis[4-tri(propan-2-yloxy)silylbutyl]urea
CID 170548768
2-(2,3,4-trifluoro-N-methylanilino)propanoic acid
CID 67367878
2,3,4-trifluoro-N-(4-hydroxypentan-2-yl)benzamide
CID 113376547
N-[2-(propan-2-ylcarbamoylamino)ethyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 113064473
(2,3,4,5-tetrafluorophenyl) N-[4-[dimethoxy(methyl)silyl]butyl]-N-fluorocarbamate
CID 90174768

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea?
The IUPAC name of 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea (CID 90170842) is 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea.
What is the SMILES notation for 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea?
The canonical SMILES for 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea is CC(C)O[Si](CCCCN(F)C(=O)N(F)c1ccc(F)c(F)c1F)(OC(C)C)OC(C)C.
What is the InChIKey of 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea?
The InChIKey is QLYPUMAPGLPFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F5N2O4Si/c1-13(2)29-32(30-14(3)4,31-15(5)6)12-8-7-11-26(24)20(28)27(25)17-10-9-16(21)18(22)19(17)23/h9-10,13-15H,7-8,11-12H2,1-6H3.
What are the key properties of 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea?
1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea has a molecular weight of 486.55 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea is sourced from PubChem (CID 90170842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).