N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline

C16H13BrCl2FN — CID 83078045

IUPACN-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline
SMILESFc1cc(Cl)c(NC2CC(c3cccc(Br)c3)C2)c(Cl)c1
InChIInChI=1S/C16H13BrCl2FN/c17-11-3-1-2-9(4-11)10-5-13(6-10)21-16-14(18)7-12(20)8-15(16)19/h1-4,7-8,10,13,21H,5-6H2
InChIKeyMWJQVFKKNTUVIG-UHFFFAOYSA-N
MW389.10 g/mol
LogP6.25
Rot. Bonds3

About N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline

N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline (PubChem CID 83078045) has the molecular formula C16H13BrCl2FN and a molecular weight of 389.10 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline
PubChem CID83078045
Molecular FormulaC16H13BrCl2FN
Molecular Weight389.10 g/mol
Exact Mass386.96
IUPAC NameN-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline
SMILESFc1cc(Cl)c(NC2CC(c3cccc(Br)c3)C2)c(Cl)c1
InChIInChI=1S/C16H13BrCl2FN/c17-11-3-1-2-9(4-11)10-5-13(6-10)21-16-14(18)7-12(20)8-15(16)19/h1-4,7-8,10,13,21H,5-6H2
InChIKeyMWJQVFKKNTUVIG-UHFFFAOYSA-N
XLogP6.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.10
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline?
The IUPAC name of N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline (CID 83078045) is N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline.
What is the SMILES notation for N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline?
The canonical SMILES for N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline is Fc1cc(Cl)c(NC2CC(c3cccc(Br)c3)C2)c(Cl)c1.
What is the InChIKey of N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline?
The InChIKey is MWJQVFKKNTUVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2FN/c17-11-3-1-2-9(4-11)10-5-13(6-10)21-16-14(18)7-12(20)8-15(16)19/h1-4,7-8,10,13,21H,5-6H2.
What are the key properties of N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline?
N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline has a molecular weight of 389.10 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline is sourced from PubChem (CID 83078045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).