N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline

C16H14BrF2N — CID 43633363

IUPACN-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline
SMILESFc1ccc(NC2CC(c3cccc(Br)c3)C2)cc1F
InChIInChI=1S/C16H14BrF2N/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
InChIKeyYIURXBWUJVHZKS-UHFFFAOYSA-N
MW338.20 g/mol
LogP5.09
Rot. Bonds3

About N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline

N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline (PubChem CID 43633363) has the molecular formula C16H14BrF2N and a molecular weight of 338.20 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline
PubChem CID43633363
Molecular FormulaC16H14BrF2N
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC NameN-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline
SMILESFc1ccc(NC2CC(c3cccc(Br)c3)C2)cc1F
InChIInChI=1S/C16H14BrF2N/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
InChIKeyYIURXBWUJVHZKS-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.20
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3-(3-bromophenyl)cyclobutyl]-4-chloro-3-fluoroaniline
CID 43721602
N-[3-(3-bromophenyl)cyclobutyl]-4-fluoroaniline
CID 43633558
N-[3-(3-bromophenyl)cyclobutyl]-2,3-dihydro-1H-inden-5-amine
CID 43633283
N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline
CID 83078045
2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
CID 107632699
3-bromo-N-[3-(4-bromophenyl)cyclobutyl]aniline
CID 43633547
4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol
CID 107678955
N-[3-(3-bromophenyl)cyclobutyl]-2,5-dichloroaniline
CID 43632805
3-fluoro-N-[3-(3-fluorophenyl)cyclobutyl]-4-methylaniline
CID 43633782
5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635637
4-bromo-N-[3-(3-fluorophenyl)cyclobutyl]-3-methylaniline
CID 43633146
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633138

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline?
The IUPAC name of N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline (CID 43633363) is N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline.
What is the SMILES notation for N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline?
The canonical SMILES for N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline is Fc1ccc(NC2CC(c3cccc(Br)c3)C2)cc1F.
What is the InChIKey of N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline?
The InChIKey is YIURXBWUJVHZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N/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]-3,4-difluoroaniline?
N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline has a molecular weight of 338.20 g/mol, XLogP of 5.09, 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]-3,4-difluoroaniline is sourced from PubChem (CID 43633363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).