1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

C15H8BrF7N2O — CID 16755222

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H8BrF7N2O/c16-12-2-1-9(6-11(12)15(21,22)23)24-13(26)25-10-4-7(14(18,19)20)3-8(17)5-10/h1-6H,(H2,24,25,26)
InChIKeyITXASAQHCNOOSN-UHFFFAOYSA-N
MW445.13 g/mol
LogP6.27
Rot. Bonds2

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 16755222) has the molecular formula C15H8BrF7N2O and a molecular weight of 445.13 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID16755222
Molecular FormulaC15H8BrF7N2O
Molecular Weight445.13 g/mol
Exact Mass443.97
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H8BrF7N2O/c16-12-2-1-9(6-11(12)15(21,22)23)24-13(26)25-10-4-7(14(18,19)20)3-8(17)5-10/h1-6H,(H2,24,25,26)
InChIKeyITXASAQHCNOOSN-UHFFFAOYSA-N
XLogP6.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.13
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)urea
CID 66817245
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 7920389
(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 79001303
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 110890752
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 19433217
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 16755222) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(F)cc(C(F)(F)F)c1)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is ITXASAQHCNOOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF7N2O/c16-12-2-1-9(6-11(12)15(21,22)23)24-13(26)25-10-4-7(14(18,19)20)3-8(17)5-10/h1-6H,(H2,24,25,26).
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 445.13 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 16755222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).