2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline

C16H24FN — CID 81320855

IUPAC2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCc1ccc(F)c(NC2CCC(C)(C)CC2C)c1
InChIInChI=1S/C16H24FN/c1-11-5-6-13(17)15(9-11)18-14-7-8-16(3,4)10-12(14)2/h5-6,9,12,14,18H,7-8,10H2,1-4H3
InChIKeyXRIMDGRSXJXYRR-UHFFFAOYSA-N
MW249.37 g/mol
LogP4.76
Rot. Bonds2

About 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline

2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 81320855) has the molecular formula C16H24FN and a molecular weight of 249.37 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID81320855
Molecular FormulaC16H24FN
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Name2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCc1ccc(F)c(NC2CCC(C)(C)CC2C)c1
InChIInChI=1S/C16H24FN/c1-11-5-6-13(17)15(9-11)18-14-7-8-16(3,4)10-12(14)2/h5-6,9,12,14,18H,7-8,10H2,1-4H3
InChIKeyXRIMDGRSXJXYRR-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline (CID 81320855) is 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline is Cc1ccc(F)c(NC2CCC(C)(C)CC2C)c1.
What is the InChIKey of 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is XRIMDGRSXJXYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN/c1-11-5-6-13(17)15(9-11)18-14-7-8-16(3,4)10-12(14)2/h5-6,9,12,14,18H,7-8,10H2,1-4H3.
What are the key properties of 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline?
2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline has a molecular weight of 249.37 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 81320855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).