2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline

C16H14Br2FN — CID 107632699

IUPAC2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
SMILESFc1ccc(Br)c(NC2CC(c3cccc(Br)c3)C2)c1
InChIInChI=1S/C16H14Br2FN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-16-9-13(19)4-5-15(16)18/h1-6,9,11,14,20H,7-8H2
InChIKeyZAZQULGYTASHTF-UHFFFAOYSA-N
MW399.10 g/mol
LogP5.71
Rot. Bonds3

About 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline

2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline (PubChem CID 107632699) has the molecular formula C16H14Br2FN and a molecular weight of 399.10 g/mol. Its IUPAC name is 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
PubChem CID107632699
Molecular FormulaC16H14Br2FN
Molecular Weight399.10 g/mol
Exact Mass396.95
IUPAC Name2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
SMILESFc1ccc(Br)c(NC2CC(c3cccc(Br)c3)C2)c1
InChIInChI=1S/C16H14Br2FN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-16-9-13(19)4-5-15(16)18/h1-6,9,11,14,20H,7-8H2
InChIKeyZAZQULGYTASHTF-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.10
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline?
The IUPAC name of 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline (CID 107632699) is 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline?
The canonical SMILES for 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline is Fc1ccc(Br)c(NC2CC(c3cccc(Br)c3)C2)c1.
What is the InChIKey of 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline?
The InChIKey is ZAZQULGYTASHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2FN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-16-9-13(19)4-5-15(16)18/h1-6,9,11,14,20H,7-8H2.
What are the key properties of 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline?
2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline has a molecular weight of 399.10 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline is sourced from PubChem (CID 107632699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).