2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline

C16H22BrClFN — CID 107610310

IUPAC2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2c(Cl)cc(F)cc2Br)CC(C)(C)C1
InChIInChI=1S/C16H22BrClFN/c1-15(2)7-11(8-16(3,4)9-15)20-14-12(17)5-10(19)6-13(14)18/h5-6,11,20H,7-9H2,1-4H3
InChIKeyDADSXJFPOBSJCT-UHFFFAOYSA-N
MW362.71 g/mol
LogP6.26
Rot. Bonds2

About 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline

2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline (PubChem CID 107610310) has the molecular formula C16H22BrClFN and a molecular weight of 362.71 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
PubChem CID107610310
Molecular FormulaC16H22BrClFN
Molecular Weight362.71 g/mol
Exact Mass361.06
IUPAC Name2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2c(Cl)cc(F)cc2Br)CC(C)(C)C1
InChIInChI=1S/C16H22BrClFN/c1-15(2)7-11(8-16(3,4)9-15)20-14-12(17)5-10(19)6-13(14)18/h5-6,11,20H,7-9H2,1-4H3
InChIKeyDADSXJFPOBSJCT-UHFFFAOYSA-N
XLogP6.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.71
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline (CID 107610310) is 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline is CC1(C)CC(Nc2c(Cl)cc(F)cc2Br)CC(C)(C)C1.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The InChIKey is DADSXJFPOBSJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClFN/c1-15(2)7-11(8-16(3,4)9-15)20-14-12(17)5-10(19)6-13(14)18/h5-6,11,20H,7-9H2,1-4H3.
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline has a molecular weight of 362.71 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline is sourced from PubChem (CID 107610310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).