4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline

C16H22BrF2NO — CID 107609719

IUPAC4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline
SMILESCC(C)COC1CC(Nc2cc(F)c(Br)cc2F)C1(C)C
InChIInChI=1S/C16H22BrF2NO/c1-9(2)8-21-15-7-14(16(15,3)4)20-13-6-11(18)10(17)5-12(13)19/h5-6,9,14-15,20H,7-8H2,1-4H3
InChIKeyFPDZLSXITULNQB-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.98
Rot. Bonds5

About 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline

4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline (PubChem CID 107609719) has the molecular formula C16H22BrF2NO and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline
PubChem CID107609719
Molecular FormulaC16H22BrF2NO
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline
SMILESCC(C)COC1CC(Nc2cc(F)c(Br)cc2F)C1(C)C
InChIInChI=1S/C16H22BrF2NO/c1-9(2)8-21-15-7-14(16(15,3)4)20-13-6-11(18)10(17)5-12(13)19/h5-6,9,14-15,20H,7-8H2,1-4H3
InChIKeyFPDZLSXITULNQB-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline
CID 64852729
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2-fluoroaniline
CID 64851558
2,4,6-tribromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 64851754
4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 107787809
4-bromo-2,6-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 64851756
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-fluoro-3-methylaniline
CID 64851194
4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 107619177
4-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-3-fluoroaniline
CID 64851379
2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline
CID 64851175
N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 107609814
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2-ethylaniline
CID 64852334
2,6-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 65469345

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline (CID 107609719) is 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline is CC(C)COC1CC(Nc2cc(F)c(Br)cc2F)C1(C)C.
What is the InChIKey of 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline?
The InChIKey is FPDZLSXITULNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2NO/c1-9(2)8-21-15-7-14(16(15,3)4)20-13-6-11(18)10(17)5-12(13)19/h5-6,9,14-15,20H,7-8H2,1-4H3.
What are the key properties of 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline?
4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline has a molecular weight of 362.26 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).