1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea

C17H12BrF3N2O3 — CID 166359379

IUPAC1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C17H12BrF3N2O3/c18-11-3-1-8(5-12(11)19)10-7-13(10)23-16(24)22-9-2-4-14-15(6-9)26-17(20,21)25-14/h1-6,10,13H,7H2,(H2,22,23,24)/t10-,13+/m0/s1
InChIKeyTVLOASIUSQFOIG-GXFFZTMASA-N
MW429.19 g/mol
LogP4.59
Rot. Bonds3

About 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea

1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (PubChem CID 166359379) has the molecular formula C17H12BrF3N2O3 and a molecular weight of 429.19 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
PubChem CID166359379
Molecular FormulaC17H12BrF3N2O3
Molecular Weight429.19 g/mol
Exact Mass428.00
IUPAC Name1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C17H12BrF3N2O3/c18-11-3-1-8(5-12(11)19)10-7-13(10)23-16(24)22-9-2-4-14-15(6-9)26-17(20,21)25-14/h1-6,10,13H,7H2,(H2,22,23,24)/t10-,13+/m0/s1
InChIKeyTVLOASIUSQFOIG-GXFFZTMASA-N
XLogP4.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea
CID 156903031
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95145687
1-[1-(2-bromophenyl)cyclobutyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 166359349
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-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
cis-(1R,3S)-3-[(4-bromo-3-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319809
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 107517736

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (CID 166359379) is 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1.
What is the InChIKey of 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The InChIKey is TVLOASIUSQFOIG-GXFFZTMASA-N. The full InChI is InChI=1S/C17H12BrF3N2O3/c18-11-3-1-8(5-12(11)19)10-7-13(10)23-16(24)22-9-2-4-14-15(6-9)26-17(20,21)25-14/h1-6,10,13H,7H2,(H2,22,23,24)/t10-,13+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea has a molecular weight of 429.19 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 166359379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).