4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline

C16H13BrF3N — CID 107609598

IUPAC4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline
SMILESFc1cc(NC2CC(c3ccccc3F)C2)c(F)cc1Br
InChIInChI=1S/C16H13BrF3N/c17-12-7-15(20)16(8-14(12)19)21-10-5-9(6-10)11-3-1-2-4-13(11)18/h1-4,7-10,21H,5-6H2
InChIKeyOQGVAOYGBTXRJK-UHFFFAOYSA-N
MW356.19 g/mol
LogP5.22
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline

4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline (PubChem CID 107609598) has the molecular formula C16H13BrF3N and a molecular weight of 356.19 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline
PubChem CID107609598
Molecular FormulaC16H13BrF3N
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline
SMILESFc1cc(NC2CC(c3ccccc3F)C2)c(F)cc1Br
InChIInChI=1S/C16H13BrF3N/c17-12-7-15(20)16(8-14(12)19)21-10-5-9(6-10)11-3-1-2-4-13(11)18/h1-4,7-10,21H,5-6H2
InChIKeyOQGVAOYGBTXRJK-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.19
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline 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

2-bromo-N-[3-(2-fluorophenyl)cyclobutyl]aniline
CID 43633514
2-bromo-N-[3-(2-fluorophenyl)cyclobutyl]-4-methylaniline
CID 43632878
2,4,6-tribromo-N-[3-(2-fluorophenyl)cyclobutyl]aniline
CID 63425780
4-bromo-N-[3-(2-fluorophenyl)cyclobutyl]-3,5-dimethylaniline
CID 107571943
2-bromo-N-[3-(2-bromophenyl)cyclobutyl]aniline
CID 43633521
2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline
CID 81262120
N-[3-(2-fluorophenyl)cyclobutyl]-1,3-dimethylpyrazol-4-amine
CID 104956005
3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline
CID 104775924
2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline
CID 43635249
N-[3-(2-bromophenyl)cyclobutyl]-2,4-dichloroaniline
CID 43633020
1-N-(5-bromo-2,4-difluorophenyl)cyclobutane-1,3-diamine
CID 102853239
4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
CID 107609725

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline (CID 107609598) is 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline is Fc1cc(NC2CC(c3ccccc3F)C2)c(F)cc1Br.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline?
The InChIKey is OQGVAOYGBTXRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N/c17-12-7-15(20)16(8-14(12)19)21-10-5-9(6-10)11-3-1-2-4-13(11)18/h1-4,7-10,21H,5-6H2.
What are the key properties of 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline?
4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline has a molecular weight of 356.19 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[3-(2-fluorophenyl)cyclobutyl]aniline is sourced from PubChem (CID 107609598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).