1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea

C13H9BrF3N3O — CID 102820650

IUPAC1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Br)ccn1
InChIInChI=1S/C13H9BrF3N3O/c14-9-4-5-18-11(7-9)20-12(21)19-10-3-1-2-8(6-10)13(15,16)17/h1-7H,(H2,18,19,20,21)
InChIKeyZZGSPRIRDJCNRA-UHFFFAOYSA-N
MW360.13 g/mol
LogP4.51
Rot. Bonds2

About 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 102820650) has the molecular formula C13H9BrF3N3O and a molecular weight of 360.13 g/mol. Its IUPAC name is 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID102820650
Molecular FormulaC13H9BrF3N3O
Molecular Weight360.13 g/mol
Exact Mass358.99
IUPAC Name1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Br)ccn1
InChIInChI=1S/C13H9BrF3N3O/c14-9-4-5-18-11(7-9)20-12(21)19-10-3-1-2-8(6-10)13(15,16)17/h1-7H,(H2,18,19,20,21)
InChIKeyZZGSPRIRDJCNRA-UHFFFAOYSA-N
XLogP4.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[(4-bromo-2-pyridinyl)carbamoylamino]phenyl]acetamide
CID 108884266
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 978129
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866306
N-(4-bromo-2-pyridinyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 102674347
1-(2,4-dibromo-6-methylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4180688
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
1-(3-bromophenyl)-3-pyrazin-2-ylurea
CID 110492436
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 102820650) is 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Br)ccn1.
What is the InChIKey of 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZZGSPRIRDJCNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O/c14-9-4-5-18-11(7-9)20-12(21)19-10-3-1-2-8(6-10)13(15,16)17/h1-7H,(H2,18,19,20,21).
What are the key properties of 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 360.13 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 102820650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).