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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43123923
2-bromo-N-(3,3-dimethylcyclopentyl)-6-fluoroaniline
CID 107597939
2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline
CID 107598041
2,6-dibromo-4-methyl-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63425329
N-(2-bromo-6-fluorophenyl)-2,2-dimethyloxan-4-amine
CID 107598228
2,6-dichloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 83077049
6-fluoro-N-(3,3,5-trimethylcyclohexyl)pyridin-2-amine
CID 113228053
N-(3,3-dimethylcyclopentyl)-2,6-difluoroaniline
CID 80692653
4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43721505
2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline
CID 107598312
2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63478916
2-chloro-6-fluoro-N-(3-methylcyclobutyl)aniline
CID 103562415

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).