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

C17H16BrF2N — CID 65469468

IUPAC4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline
SMILESCc1ccccc1C1CC(Nc2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C17H16BrF2N/c1-10-4-2-3-5-14(10)11-6-13(7-11)21-17-15(19)8-12(18)9-16(17)20/h2-5,8-9,11,13,21H,6-7H2,1H3
InChIKeyIWEGTPWFDKJJOY-UHFFFAOYSA-N
MW352.22 g/mol
LogP5.39
Rot. Bonds3

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

4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline (PubChem CID 65469468) has the molecular formula C17H16BrF2N and a molecular weight of 352.22 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline
PubChem CID65469468
Molecular FormulaC17H16BrF2N
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline
SMILESCc1ccccc1C1CC(Nc2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C17H16BrF2N/c1-10-4-2-3-5-14(10)11-6-13(7-11)21-17-15(19)8-12(18)9-16(17)20/h2-5,8-9,11,13,21H,6-7H2,1H3
InChIKeyIWEGTPWFDKJJOY-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline?
The IUPAC name of 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline (CID 65469468) is 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline?
The canonical SMILES for 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline is Cc1ccccc1C1CC(Nc2c(F)cc(Br)cc2F)C1.
What is the InChIKey of 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline?
The InChIKey is IWEGTPWFDKJJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N/c1-10-4-2-3-5-14(10)11-6-13(7-11)21-17-15(19)8-12(18)9-16(17)20/h2-5,8-9,11,13,21H,6-7H2,1H3.
What are the key properties of 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline?
4-bromo-2,6-difluoro-N-[3-(2-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 4-bromo-2,6-difluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline is sourced from PubChem (CID 65469468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).