1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C15H9BrF4N6O — CID 11293731

IUPAC1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C15H9BrF4N6O/c16-7-1-4-12(9(5-7)13-23-25-26-24-13)22-14(27)21-8-2-3-11(17)10(6-8)15(18,19)20/h1-6H,(H2,21,22,27)(H,23,24,25,26)
InChIKeyYELSRKXSQJECRI-UHFFFAOYSA-N
MW445.17 g/mol
LogP4.43
Rot. Bonds3

About 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11293731) has the molecular formula C15H9BrF4N6O and a molecular weight of 445.17 g/mol. Its IUPAC name is 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID11293731
Molecular FormulaC15H9BrF4N6O
Molecular Weight445.17 g/mol
Exact Mass444.00
IUPAC Name1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C15H9BrF4N6O/c16-7-1-4-12(9(5-7)13-23-25-26-24-13)22-14(27)21-8-2-3-11(17)10(6-8)15(18,19)20/h1-6H,(H2,21,22,27)(H,23,24,25,26)
InChIKeyYELSRKXSQJECRI-UHFFFAOYSA-N
XLogP4.43
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.17
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 11293731) is 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YELSRKXSQJECRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF4N6O/c16-7-1-4-12(9(5-7)13-23-25-26-24-13)22-14(27)21-8-2-3-11(17)10(6-8)15(18,19)20/h1-6H,(H2,21,22,27)(H,23,24,25,26).
What are the key properties of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 445.17 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11293731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).