2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline

C15H20Cl2FN — CID 83076812

IUPAC2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C15H20Cl2FN/c1-9-8-15(2,3)5-4-13(9)19-14-11(16)6-10(18)7-12(14)17/h6-7,9,13,19H,4-5,8H2,1-3H3
InChIKeyIAZJFTWWKSNYSA-UHFFFAOYSA-N
MW304.24 g/mol
LogP5.76
Rot. Bonds2

About 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline

2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 83076812) has the molecular formula C15H20Cl2FN and a molecular weight of 304.24 g/mol. Its IUPAC name is 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID83076812
Molecular FormulaC15H20Cl2FN
Molecular Weight304.24 g/mol
Exact Mass303.10
IUPAC Name2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C15H20Cl2FN/c1-9-8-15(2,3)5-4-13(9)19-14-11(16)6-10(18)7-12(14)17/h6-7,9,13,19H,4-5,8H2,1-3H3
InChIKeyIAZJFTWWKSNYSA-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.24
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline (CID 83076812) is 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline is CC1CC(C)(C)CCC1Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is IAZJFTWWKSNYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2FN/c1-9-8-15(2,3)5-4-13(9)19-14-11(16)6-10(18)7-12(14)17/h6-7,9,13,19H,4-5,8H2,1-3H3.
What are the key properties of 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline has a molecular weight of 304.24 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 83076812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).