N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline

C16H14BrClFN — CID 43721602

IUPACN-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline
SMILESFc1cc(NC2CC(c3cccc(Br)c3)C2)ccc1Cl
InChIInChI=1S/C16H14BrClFN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-13-4-5-15(18)16(19)9-13/h1-6,9,11,14,20H,7-8H2
InChIKeyITXCCVDKOFLXJG-UHFFFAOYSA-N
MW354.65 g/mol
LogP5.60
Rot. Bonds3

About N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline

N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline (PubChem CID 43721602) has the molecular formula C16H14BrClFN and a molecular weight of 354.65 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline
PubChem CID43721602
Molecular FormulaC16H14BrClFN
Molecular Weight354.65 g/mol
Exact Mass353.00
IUPAC NameN-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline
SMILESFc1cc(NC2CC(c3cccc(Br)c3)C2)ccc1Cl
InChIInChI=1S/C16H14BrClFN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-13-4-5-15(18)16(19)9-13/h1-6,9,11,14,20H,7-8H2
InChIKeyITXCCVDKOFLXJG-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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Related Compounds

N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline
CID 43633363
N-[3-(3-bromophenyl)cyclobutyl]-4-fluoroaniline
CID 43633558
N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline
CID 83078045
4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol
CID 107678955
N-[3-(3-bromophenyl)cyclobutyl]-2,5-dichloroaniline
CID 43632805
4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline
CID 43635239
N-[3-(3-bromophenyl)cyclobutyl]-2,3-dihydro-1H-inden-5-amine
CID 43633283
2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
CID 107632699
3-bromo-N-[3-(4-bromophenyl)cyclobutyl]aniline
CID 43633547
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633138
3-fluoro-N-[3-(3-fluorophenyl)cyclobutyl]-4-methylaniline
CID 43633782
3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline
CID 107572788

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline?
The IUPAC name of N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline (CID 43721602) is N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline.
What is the SMILES notation for N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline?
The canonical SMILES for N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline is Fc1cc(NC2CC(c3cccc(Br)c3)C2)ccc1Cl.
What is the InChIKey of N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline?
The InChIKey is ITXCCVDKOFLXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN/c17-12-3-1-2-10(6-12)11-7-14(8-11)20-13-4-5-15(18)16(19)9-13/h1-6,9,11,14,20H,7-8H2.
What are the key properties of N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline?
N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-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 N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline is sourced from PubChem (CID 43721602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).