2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline

C16H14BrClFN — CID 107598312

IUPAC2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline
SMILESFc1cccc(Br)c1NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H14BrClFN/c17-14-2-1-3-15(19)16(14)20-13-8-11(9-13)10-4-6-12(18)7-5-10/h1-7,11,13,20H,8-9H2
InChIKeyLRESZWFECGDFFL-UHFFFAOYSA-N
MW354.65 g/mol
LogP5.60
Rot. Bonds3

About 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline

2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline (PubChem CID 107598312) has the molecular formula C16H14BrClFN and a molecular weight of 354.65 g/mol. Its IUPAC name is 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline
PubChem CID107598312
Molecular FormulaC16H14BrClFN
Molecular Weight354.65 g/mol
Exact Mass353.00
IUPAC Name2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline
SMILESFc1cccc(Br)c1NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H14BrClFN/c17-14-2-1-3-15(19)16(14)20-13-8-11(9-13)10-4-6-12(18)7-5-10/h1-7,11,13,20H,8-9H2
InChIKeyLRESZWFECGDFFL-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 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline (CID 107598312) is 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline is Fc1cccc(Br)c1NC1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline?
The InChIKey is LRESZWFECGDFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN/c17-14-2-1-3-15(19)16(14)20-13-8-11(9-13)10-4-6-12(18)7-5-10/h1-7,11,13,20H,8-9H2.
What are the key properties of 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline?
2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-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 2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline is sourced from PubChem (CID 107598312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).