4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline

C16H14Br2ClN — CID 43635239

IUPAC4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline
SMILESClc1cc(Br)ccc1NC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C16H14Br2ClN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-16-5-4-13(18)9-15(16)19/h1-6,9,11,14,20H,7-8H2
InChIKeyWLSOUFSGOKFDHH-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.22
Rot. Bonds3

About 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline

4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline (PubChem CID 43635239) has the molecular formula C16H14Br2ClN and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline.

Molecular Properties

Compound Name4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline
PubChem CID43635239
Molecular FormulaC16H14Br2ClN
Molecular Weight415.56 g/mol
Exact Mass412.92
IUPAC Name4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline
SMILESClc1cc(Br)ccc1NC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C16H14Br2ClN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-16-5-4-13(18)9-15(16)19/h1-6,9,11,14,20H,7-8H2
InChIKeyWLSOUFSGOKFDHH-UHFFFAOYSA-N
XLogP6.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3-(3-bromophenyl)cyclobutyl]-2,5-dichloroaniline
CID 43632805
N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline
CID 83078045
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633138
4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol
CID 107678955
2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
CID 107632699
N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline
CID 43721602
2,4-dibromo-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43683227
N-[3-(3-bromophenyl)cyclobutyl]-4-fluoroaniline
CID 43633558
2,5-dibromo-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43736844
2,4-dichloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633015
N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline
CID 43633363
2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43633053

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline?
The IUPAC name of 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline (CID 43635239) is 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline.
What is the SMILES notation for 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline?
The canonical SMILES for 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline is Clc1cc(Br)ccc1NC1CC(c2cccc(Br)c2)C1.
What is the InChIKey of 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline?
The InChIKey is WLSOUFSGOKFDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2ClN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-16-5-4-13(18)9-15(16)19/h1-6,9,11,14,20H,7-8H2.
What are the key properties of 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline?
4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline has a molecular weight of 415.56 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline is sourced from PubChem (CID 43635239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).