1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea

C10H10BrF3N2O2 — CID 115870397

IUPAC1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cc(Br)cc(NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C10H10BrF3N2O2/c1-18-8-3-6(11)2-7(4-8)16-9(17)15-5-10(12,13)14/h2-4H,5H2,1H3,(H2,15,16,17)
InChIKeyYPNOLCZMNQKHTO-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.14
Rot. Bonds3

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

1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115870397) has the molecular formula C10H10BrF3N2O2 and a molecular weight of 327.10 g/mol. Its IUPAC name is 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115870397
Molecular FormulaC10H10BrF3N2O2
Molecular Weight327.10 g/mol
Exact Mass325.99
IUPAC Name1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cc(Br)cc(NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C10H10BrF3N2O2/c1-18-8-3-6(11)2-7(4-8)16-9(17)15-5-10(12,13)14/h2-4H,5H2,1H3,(H2,15,16,17)
InChIKeyYPNOLCZMNQKHTO-UHFFFAOYSA-N
XLogP3.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175722040
N-[(3-bromo-5-methoxyphenyl)carbamoyl]-2-chloroacetamide
CID 82860744
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
CID 82858703
5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860456
1-(6-bromonaphthalen-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115701817
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
3-amino-N-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropanamide
CID 82867396
3-amino-N-(3-bromo-5-methoxyphenyl)-4,4-dimethylpentanamide
CID 82868226
3-bromo-5-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 82867863
3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82859803
1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 103412409

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea (CID 115870397) is 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea is COc1cc(Br)cc(NC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YPNOLCZMNQKHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O2/c1-18-8-3-6(11)2-7(4-8)16-9(17)15-5-10(12,13)14/h2-4H,5H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 327.10 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115870397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).