1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea

C14H10BrF5IN5O3 — CID 162556424

IUPAC1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)I)n1
InChIInChI=1S/C14H10BrF5IN5O3/c15-7-1-3-8(4-2-7)22-10(27)23-9-24-11(28-5-13(16,17)18)26-12(25-9)29-6-14(19,20)21/h1-4H,5-6H2,(H2,22,23,24,25,26,27)
InChIKeyGSECMLZGCHOMKU-UHFFFAOYSA-N
MW598.06 g/mol
LogP4.63
Rot. Bonds7

About 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea

1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea (PubChem CID 162556424) has the molecular formula C14H10BrF5IN5O3 and a molecular weight of 598.06 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea
PubChem CID162556424
Molecular FormulaC14H10BrF5IN5O3
Molecular Weight598.06 g/mol
Exact Mass596.89
IUPAC Name1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)I)n1
InChIInChI=1S/C14H10BrF5IN5O3/c15-7-1-3-8(4-2-7)22-10(27)23-9-24-11(28-5-13(16,17)18)26-12(25-9)29-6-14(19,20)21/h1-4H,5-6H2,(H2,22,23,24,25,26,27)
InChIKeyGSECMLZGCHOMKU-UHFFFAOYSA-N
XLogP4.63
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.06
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea
CID 101142147
N-(4-methoxyphenyl)-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 126478513
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea
CID 154841148
1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine
CID 2826886
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea
CID 143790021
N-(4-bromophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 532144
4-bromo-N-[3-oxo-3-[4-(2,2,2-trifluoroethoxy)anilino]propyl]benzamide
CID 134010315
N-[3-[(4-bromophenyl)carbamoylamino]phenyl]acetamide
CID 6468047
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea
CID 4860693

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea (CID 162556424) is 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea is O=C(Nc1ccc(Br)cc1)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)I)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea?
The InChIKey is GSECMLZGCHOMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF5IN5O3/c15-7-1-3-8(4-2-7)22-10(27)23-9-24-11(28-5-13(16,17)18)26-12(25-9)29-6-14(19,20)21/h1-4H,5-6H2,(H2,22,23,24,25,26,27).
What are the key properties of 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea?
1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea has a molecular weight of 598.06 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea is sourced from PubChem (CID 162556424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).