2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline

C17H16BrF2N — CID 43635256

IUPAC2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
SMILESCc1cccc(C2CC(Nc3c(F)cc(F)cc3Br)C2)c1
InChIInChI=1S/C17H16BrF2N/c1-10-3-2-4-11(5-10)12-6-14(7-12)21-17-15(18)8-13(19)9-16(17)20/h2-5,8-9,12,14,21H,6-7H2,1H3
InChIKeyUSROLELXAGQXRQ-UHFFFAOYSA-N
MW352.22 g/mol
LogP5.39
Rot. Bonds3

About 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline

2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline (PubChem CID 43635256) has the molecular formula C17H16BrF2N and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
PubChem CID43635256
Molecular FormulaC17H16BrF2N
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
SMILESCc1cccc(C2CC(Nc3c(F)cc(F)cc3Br)C2)c1
InChIInChI=1S/C17H16BrF2N/c1-10-3-2-4-11(5-10)12-6-14(7-12)21-17-15(18)8-13(19)9-16(17)20/h2-5,8-9,12,14,21H,6-7H2,1H3
InChIKeyUSROLELXAGQXRQ-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.22
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5-trifluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 63478572
5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635637
2-fluoro-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43634988
4-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43633563
2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 82761577
3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 107630267
2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline
CID 43635249
N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline
CID 83078045
4-bromo-N-[3-(3-fluorophenyl)cyclobutyl]-3-methylaniline
CID 43633146
2-bromo-4,6-difluoro-N-(4-methylcyclohexyl)aniline
CID 43168287
2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 63425239
2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline
CID 63425282

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline (CID 43635256) is 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline is Cc1cccc(C2CC(Nc3c(F)cc(F)cc3Br)C2)c1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The InChIKey is USROLELXAGQXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N/c1-10-3-2-4-11(5-10)12-6-14(7-12)21-17-15(18)8-13(19)9-16(17)20/h2-5,8-9,12,14,21H,6-7H2,1H3.
What are the key properties of 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline?
2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline has a molecular weight of 352.22 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline is sourced from PubChem (CID 43635256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).