1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea

C14H10BrF3N2O — CID 2810422

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF3N2O/c15-12-7-6-10(8-11(12)14(16,17)18)20-13(21)19-9-4-2-1-3-5-9/h1-8H,(H2,19,20,21)
InChIKeyNOARCMXNADDBFX-UHFFFAOYSA-N
MW359.15 g/mol
LogP5.11
Rot. Bonds2

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea (PubChem CID 2810422) has the molecular formula C14H10BrF3N2O and a molecular weight of 359.15 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea
PubChem CID2810422
Molecular FormulaC14H10BrF3N2O
Molecular Weight359.15 g/mol
Exact Mass357.99
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF3N2O/c15-12-7-6-10(8-11(12)14(16,17)18)20-13(21)19-9-4-2-1-3-5-9/h1-8H,(H2,19,20,21)
InChIKeyNOARCMXNADDBFX-UHFFFAOYSA-N
XLogP5.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.15
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea (CID 2810422) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea?
The InChIKey is NOARCMXNADDBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2O/c15-12-7-6-10(8-11(12)14(16,17)18)20-13(21)19-9-4-2-1-3-5-9/h1-8H,(H2,19,20,21).
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea?
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylurea has a molecular weight of 359.15 g/mol, XLogP of 5.11, 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-phenylurea is sourced from PubChem (CID 2810422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).