1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea

C10H9Br2F3N2O2 — CID 103412409

IUPAC1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cc(NC(=O)NCC(F)(F)F)c(Br)cc1Br
InChIInChI=1S/C10H9Br2F3N2O2/c1-19-8-3-7(5(11)2-6(8)12)17-9(18)16-4-10(13,14)15/h2-3H,4H2,1H3,(H2,16,17,18)
InChIKeyUSKCYWIYJSIUJN-UHFFFAOYSA-N
MW406.00 g/mol
LogP3.90
Rot. Bonds3

About 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea

1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103412409) has the molecular formula C10H9Br2F3N2O2 and a molecular weight of 406.00 g/mol. Its IUPAC name is 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103412409
Molecular FormulaC10H9Br2F3N2O2
Molecular Weight406.00 g/mol
Exact Mass403.90
IUPAC Name1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cc(NC(=O)NCC(F)(F)F)c(Br)cc1Br
InChIInChI=1S/C10H9Br2F3N2O2/c1-19-8-3-7(5(11)2-6(8)12)17-9(18)16-4-10(13,14)15/h2-3H,4H2,1H3,(H2,16,17,18)
InChIKeyUSKCYWIYJSIUJN-UHFFFAOYSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.00
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
CID 103416262
N-[4-methoxy-3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]acetamide
CID 72854483
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 103416271
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethylbutanamide
CID 103413783
1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
CID 47375927
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115870397
1-(2-amino-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463029
2-methoxy-4-(2,2,2-trifluoroethylcarbamoylamino)benzoic acid
CID 107208858

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea (CID 103412409) is 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea is COc1cc(NC(=O)NCC(F)(F)F)c(Br)cc1Br.
What is the InChIKey of 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is USKCYWIYJSIUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F3N2O2/c1-19-8-3-7(5(11)2-6(8)12)17-9(18)16-4-10(13,14)15/h2-3H,4H2,1H3,(H2,16,17,18).
What are the key properties of 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 406.00 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103412409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).