2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline

C14H21BrFN — CID 114279957

IUPAC2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline
SMILESCC(CCC(C)(C)C)Nc1cc(F)ccc1Br
InChIInChI=1S/C14H21BrFN/c1-10(7-8-14(2,3)4)17-13-9-11(16)5-6-12(13)15/h5-6,9-10,17H,7-8H2,1-4H3
InChIKeyLRYUWYQBUJAVRT-UHFFFAOYSA-N
MW302.23 g/mol
LogP5.21
Rot. Bonds4

About 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline

2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline (PubChem CID 114279957) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline
PubChem CID114279957
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC Name2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline
SMILESCC(CCC(C)(C)C)Nc1cc(F)ccc1Br
InChIInChI=1S/C14H21BrFN/c1-10(7-8-14(2,3)4)17-13-9-11(16)5-6-12(13)15/h5-6,9-10,17H,7-8H2,1-4H3
InChIKeyLRYUWYQBUJAVRT-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.23
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(2-bromo-5-fluorophenyl)-4,4-dimethylpentan-1-amine
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2-bromo-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
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N-(2-bromo-5-fluorophenyl)-3,3-dimethylbutane-1-sulfonamide
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4-(2-bromo-5-fluoroanilino)-2-methylbutan-2-ol
CID 104952393
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
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CID 107632832

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline?
The IUPAC name of 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline (CID 114279957) is 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline.
What is the SMILES notation for 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline?
The canonical SMILES for 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline is CC(CCC(C)(C)C)Nc1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline?
The InChIKey is LRYUWYQBUJAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-10(7-8-14(2,3)4)17-13-9-11(16)5-6-12(13)15/h5-6,9-10,17H,7-8H2,1-4H3.
What are the key properties of 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline?
2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline has a molecular weight of 302.23 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline is sourced from PubChem (CID 114279957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).