[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine

C12H15F4NO — CID 82789223

IUPAC[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine
SMILESNCc1cc(F)ccc1COCCCC(F)(F)F
InChIInChI=1S/C12H15F4NO/c13-11-3-2-9(10(6-11)7-17)8-18-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7-8,17H2
InChIKeyVEAURSGODPQIRP-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.14
Rot. Bonds6

About [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine

[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine (PubChem CID 82789223) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine
PubChem CID82789223
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine
SMILESNCc1cc(F)ccc1COCCCC(F)(F)F
InChIInChI=1S/C12H15F4NO/c13-11-3-2-9(10(6-11)7-17)8-18-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7-8,17H2
InChIKeyVEAURSGODPQIRP-UHFFFAOYSA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine?
The IUPAC name of [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine (CID 82789223) is [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine.
What is the SMILES notation for [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine?
The canonical SMILES for [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine is NCc1cc(F)ccc1COCCCC(F)(F)F.
What is the InChIKey of [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine?
The InChIKey is VEAURSGODPQIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO/c13-11-3-2-9(10(6-11)7-17)8-18-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7-8,17H2.
What are the key properties of [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine?
[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine has a molecular weight of 265.25 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]methanamine is sourced from PubChem (CID 82789223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).