1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea

C18H15BrF2N2O3 — CID 166359349

IUPAC1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)NC1(c2ccccc2Br)CCC1
InChIInChI=1S/C18H15BrF2N2O3/c19-13-5-2-1-4-12(13)17(8-3-9-17)23-16(24)22-11-6-7-14-15(10-11)26-18(20,21)25-14/h1-2,4-7,10H,3,8-9H2,(H2,22,23,24)
InChIKeyIMYHFMMKNUJGNZ-UHFFFAOYSA-N
MW425.23 g/mol
LogP4.97
Rot. Bonds3

About 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea

1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (PubChem CID 166359349) has the molecular formula C18H15BrF2N2O3 and a molecular weight of 425.23 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
PubChem CID166359349
Molecular FormulaC18H15BrF2N2O3
Molecular Weight425.23 g/mol
Exact Mass424.02
IUPAC Name1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)NC1(c2ccccc2Br)CCC1
InChIInChI=1S/C18H15BrF2N2O3/c19-13-5-2-1-4-12(13)17(8-3-9-17)23-16(24)22-11-6-7-14-15(10-11)26-18(20,21)25-14/h1-2,4-7,10H,3,8-9H2,(H2,22,23,24)
InChIKeyIMYHFMMKNUJGNZ-UHFFFAOYSA-N
XLogP4.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 107517736
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
CID 80593446
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea
CID 167926335
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 66165080
1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 166359379
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 80599421

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (CID 166359349) is 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea is O=C(Nc1ccc2c(c1)OC(F)(F)O2)NC1(c2ccccc2Br)CCC1.
What is the InChIKey of 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The InChIKey is IMYHFMMKNUJGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2O3/c19-13-5-2-1-4-12(13)17(8-3-9-17)23-16(24)22-11-6-7-14-15(10-11)26-18(20,21)25-14/h1-2,4-7,10H,3,8-9H2,(H2,22,23,24).
What are the key properties of 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea has a molecular weight of 425.23 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 166359349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).