5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline

C17H17BrFN — CID 43635637

IUPAC5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
SMILESCc1cccc(C2CC(Nc3cc(Br)ccc3F)C2)c1
InChIInChI=1S/C17H17BrFN/c1-11-3-2-4-12(7-11)13-8-15(9-13)20-17-10-14(18)5-6-16(17)19/h2-7,10,13,15,20H,8-9H2,1H3
InChIKeyNQKGQRXLQBDPNO-UHFFFAOYSA-N
MW334.23 g/mol
LogP5.25
Rot. Bonds3

About 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline

5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline (PubChem CID 43635637) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
PubChem CID43635637
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
SMILESCc1cccc(C2CC(Nc3cc(Br)ccc3F)C2)c1
InChIInChI=1S/C17H17BrFN/c1-11-3-2-4-12(7-11)13-8-15(9-13)20-17-10-14(18)5-6-16(17)19/h2-7,10,13,15,20H,8-9H2,1H3
InChIKeyNQKGQRXLQBDPNO-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.23
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43634988
2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 82761577
2,3,5-trifluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 63478572
3-bromo-2-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 107630267
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633138
2,5-dibromo-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43736844
2-bromo-4,6-difluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635256
4-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43633563
2,4-dibromo-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43683227
5-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43635416
N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline
CID 43633363
2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
CID 107632699

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline (CID 43635637) is 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline is Cc1cccc(C2CC(Nc3cc(Br)ccc3F)C2)c1.
What is the InChIKey of 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline?
The InChIKey is NQKGQRXLQBDPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-11-3-2-4-12(7-11)13-8-15(9-13)20-17-10-14(18)5-6-16(17)19/h2-7,10,13,15,20H,8-9H2,1H3.
What are the key properties of 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline?
5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline has a molecular weight of 334.23 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline is sourced from PubChem (CID 43635637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).