3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline

C16H14BrClFN — CID 104775924

IUPAC3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline
SMILESFc1ccc(NC2CC(c3ccccc3Cl)C2)cc1Br
InChIInChI=1S/C16H14BrClFN/c17-14-9-11(5-6-16(14)19)20-12-7-10(8-12)13-3-1-2-4-15(13)18/h1-6,9-10,12,20H,7-8H2
InChIKeyPIRQSZRUNVZJBI-UHFFFAOYSA-N
MW354.65 g/mol
LogP5.60
Rot. Bonds3

About 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline

3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline (PubChem CID 104775924) has the molecular formula C16H14BrClFN and a molecular weight of 354.65 g/mol. Its IUPAC name is 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline
PubChem CID104775924
Molecular FormulaC16H14BrClFN
Molecular Weight354.65 g/mol
Exact Mass353.00
IUPAC Name3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline
SMILESFc1ccc(NC2CC(c3ccccc3Cl)C2)cc1Br
InChIInChI=1S/C16H14BrClFN/c17-14-9-11(5-6-16(14)19)20-12-7-10(8-12)13-3-1-2-4-15(13)18/h1-6,9-10,12,20H,7-8H2
InChIKeyPIRQSZRUNVZJBI-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline (CID 104775924) is 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline is Fc1ccc(NC2CC(c3ccccc3Cl)C2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline?
The InChIKey is PIRQSZRUNVZJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN/c17-14-9-11(5-6-16(14)19)20-12-7-10(8-12)13-3-1-2-4-15(13)18/h1-6,9-10,12,20H,7-8H2.
What are the key properties of 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline?
3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline has a molecular weight of 354.65 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline is sourced from PubChem (CID 104775924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).