1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea

C16H14BrF3N2O2 — CID 3753162

IUPAC1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H14BrF3N2O2/c1-10-7-12(17)5-6-14(10)22-15(23)21-9-11-3-2-4-13(8-11)24-16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyNPCBPFOTECUCIX-UHFFFAOYSA-N
MW403.20 g/mol
LogP4.98
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea

1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 3753162) has the molecular formula C16H14BrF3N2O2 and a molecular weight of 403.20 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID3753162
Molecular FormulaC16H14BrF3N2O2
Molecular Weight403.20 g/mol
Exact Mass402.02
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H14BrF3N2O2/c1-10-7-12(17)5-6-14(10)22-15(23)21-9-11-3-2-4-13(8-11)24-16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyNPCBPFOTECUCIX-UHFFFAOYSA-N
XLogP4.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea (CID 3753162) is 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea is Cc1cc(Br)ccc1NC(=O)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is NPCBPFOTECUCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2O2/c1-10-7-12(17)5-6-14(10)22-15(23)21-9-11-3-2-4-13(8-11)24-16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 403.20 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 3753162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).