2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline

C15H21BrFN — CID 107598169

IUPAC2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2c(F)cccc2Br)CC(C)(C)C1
InChIInChI=1S/C15H21BrFN/c1-10-7-11(9-15(2,3)8-10)18-14-12(16)5-4-6-13(14)17/h4-6,10-11,18H,7-9H2,1-3H3
InChIKeyQGTACGPNCVYVKF-UHFFFAOYSA-N
MW314.24 g/mol
LogP5.21
Rot. Bonds2

About 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline

2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline (PubChem CID 107598169) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
PubChem CID107598169
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC Name2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2c(F)cccc2Br)CC(C)(C)C1
InChIInChI=1S/C15H21BrFN/c1-10-7-11(9-15(2,3)8-10)18-14-12(16)5-4-6-13(14)17/h4-6,10-11,18H,7-9H2,1-3H3
InChIKeyQGTACGPNCVYVKF-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.24
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The IUPAC name of 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline (CID 107598169) is 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline is CC1CC(Nc2c(F)cccc2Br)CC(C)(C)C1.
What is the InChIKey of 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The InChIKey is QGTACGPNCVYVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c1-10-7-11(9-15(2,3)8-10)18-14-12(16)5-4-6-13(14)17/h4-6,10-11,18H,7-9H2,1-3H3.
What are the key properties of 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline has a molecular weight of 314.24 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline is sourced from PubChem (CID 107598169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).