2-bromo-5-fluoro-N-octan-2-ylaniline

C14H21BrFN — CID 107632967

IUPAC2-bromo-5-fluoro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cc(F)ccc1Br
InChIInChI=1S/C14H21BrFN/c1-3-4-5-6-7-11(2)17-14-10-12(16)8-9-13(14)15/h8-11,17H,3-7H2,1-2H3
InChIKeyFZFQVMSLASPWBT-UHFFFAOYSA-N
MW302.23 g/mol
LogP5.36
Rot. Bonds7

About 2-bromo-5-fluoro-N-octan-2-ylaniline

2-bromo-5-fluoro-N-octan-2-ylaniline (PubChem CID 107632967) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-octan-2-ylaniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-octan-2-ylaniline
PubChem CID107632967
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC Name2-bromo-5-fluoro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cc(F)ccc1Br
InChIInChI=1S/C14H21BrFN/c1-3-4-5-6-7-11(2)17-14-10-12(16)8-9-13(14)15/h8-11,17H,3-7H2,1-2H3
InChIKeyFZFQVMSLASPWBT-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.23
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
2-bromo-5-chloro-N-octan-2-ylaniline
CID 81270708
2,4-difluoro-N-heptan-2-ylaniline
CID 43095629
2-bromo-N-nonan-2-ylaniline
CID 43129843
2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline
CID 114279957
4-bromo-2-fluoro-N-nonan-2-ylaniline
CID 63419505
4-bromo-2,3-dichloro-N-octan-2-ylaniline
CID 107787672
2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 107632948
4-(2-bromo-5-fluoroanilino)pentanoic acid
CID 107633429
5-bromo-2-fluoro-N-heptan-2-ylaniline
CID 43555241
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-octan-2-ylaniline?
The IUPAC name of 2-bromo-5-fluoro-N-octan-2-ylaniline (CID 107632967) is 2-bromo-5-fluoro-N-octan-2-ylaniline.
What is the SMILES notation for 2-bromo-5-fluoro-N-octan-2-ylaniline?
The canonical SMILES for 2-bromo-5-fluoro-N-octan-2-ylaniline is CCCCCCC(C)Nc1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-5-fluoro-N-octan-2-ylaniline?
The InChIKey is FZFQVMSLASPWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-3-4-5-6-7-11(2)17-14-10-12(16)8-9-13(14)15/h8-11,17H,3-7H2,1-2H3.
What are the key properties of 2-bromo-5-fluoro-N-octan-2-ylaniline?
2-bromo-5-fluoro-N-octan-2-ylaniline has a molecular weight of 302.23 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-octan-2-ylaniline is sourced from PubChem (CID 107632967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).