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

C15H22FN — CID 81320457

IUPAC2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccccc1F
InChIInChI=1S/C15H22FN/c1-11-10-15(2,3)9-8-13(11)17-14-7-5-4-6-12(14)16/h4-7,11,13,17H,8-10H2,1-3H3
InChIKeyMCKWCKARWFCWIV-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.45
Rot. Bonds2

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

2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 81320457) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID81320457
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccccc1F
InChIInChI=1S/C15H22FN/c1-11-10-15(2,3)9-8-13(11)17-14-7-5-4-6-12(14)16/h4-7,11,13,17H,8-10H2,1-3H3
InChIKeyMCKWCKARWFCWIV-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline (CID 81320457) is 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline is CC1CC(C)(C)CCC1Nc1ccccc1F.
What is the InChIKey of 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is MCKWCKARWFCWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-11-10-15(2,3)9-8-13(11)17-14-7-5-4-6-12(14)16/h4-7,11,13,17H,8-10H2,1-3H3.
What are the key properties of 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline has a molecular weight of 235.35 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 81320457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).