2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline

C15H20F3N — CID 63478916

IUPAC2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2cc(F)cc(F)c2F)CC(C)(C)C1
InChIInChI=1S/C15H20F3N/c1-9-4-11(8-15(2,3)7-9)19-13-6-10(16)5-12(17)14(13)18/h5-6,9,11,19H,4,7-8H2,1-3H3
InChIKeyBUMULGVAEYEQBF-UHFFFAOYSA-N
MW271.33 g/mol
LogP4.73
Rot. Bonds2

About 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline

2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline (PubChem CID 63478916) has the molecular formula C15H20F3N and a molecular weight of 271.33 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline
PubChem CID63478916
Molecular FormulaC15H20F3N
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2cc(F)cc(F)c2F)CC(C)(C)C1
InChIInChI=1S/C15H20F3N/c1-9-4-11(8-15(2,3)7-9)19-13-6-10(16)5-12(17)14(13)18/h5-6,9,11,19H,4,7-8H2,1-3H3
InChIKeyBUMULGVAEYEQBF-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The IUPAC name of 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline (CID 63478916) is 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The canonical SMILES for 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline is CC1CC(Nc2cc(F)cc(F)c2F)CC(C)(C)C1.
What is the InChIKey of 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The InChIKey is BUMULGVAEYEQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N/c1-9-4-11(8-15(2,3)7-9)19-13-6-10(16)5-12(17)14(13)18/h5-6,9,11,19H,4,7-8H2,1-3H3.
What are the key properties of 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline has a molecular weight of 271.33 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline is sourced from PubChem (CID 63478916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).