1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea

C12H11BrClF3N2O — CID 171916810

IUPAC1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea
SMILESO=C(Nc1c(Cl)cc(Br)cc1C(F)(F)F)NC1CCC1
InChIInChI=1S/C12H11BrClF3N2O/c13-6-4-8(12(15,16)17)10(9(14)5-6)19-11(20)18-7-2-1-3-7/h4-5,7H,1-3H2,(H2,18,19,20)
InChIKeyTVJJQXUWNZRUTB-UHFFFAOYSA-N
MW371.58 g/mol
LogP4.80
Rot. Bonds2

About 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea

1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea (PubChem CID 171916810) has the molecular formula C12H11BrClF3N2O and a molecular weight of 371.58 g/mol. Its IUPAC name is 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea
PubChem CID171916810
Molecular FormulaC12H11BrClF3N2O
Molecular Weight371.58 g/mol
Exact Mass369.97
IUPAC Name1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea
SMILESO=C(Nc1c(Cl)cc(Br)cc1C(F)(F)F)NC1CCC1
InChIInChI=1S/C12H11BrClF3N2O/c13-6-4-8(12(15,16)17)10(9(14)5-6)19-11(20)18-7-2-1-3-7/h4-5,7H,1-3H2,(H2,18,19,20)
InChIKeyTVJJQXUWNZRUTB-UHFFFAOYSA-N
XLogP4.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67521970
tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 171919341
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816884
N-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]formamide
CID 168653021
1-cyclopropyl-3-(2,4,6-trichlorophenyl)urea
CID 116654082
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
CID 116699316
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
1-(2-chloro-4-methylphenyl)-3-cyclobutylurea
CID 115617867
3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 82811187
1-cyclobutyl-3-(2,4-dibromophenyl)urea
CID 115617878

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea?
The IUPAC name of 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea (CID 171916810) is 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea is O=C(Nc1c(Cl)cc(Br)cc1C(F)(F)F)NC1CCC1.
What is the InChIKey of 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea?
The InChIKey is TVJJQXUWNZRUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF3N2O/c13-6-4-8(12(15,16)17)10(9(14)5-6)19-11(20)18-7-2-1-3-7/h4-5,7H,1-3H2,(H2,18,19,20).
What are the key properties of 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea?
1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea has a molecular weight of 371.58 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclobutylurea is sourced from PubChem (CID 171916810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).