[5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine

C11H13F4NO — CID 82956596

IUPAC[5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine
SMILESNCc1cc(F)ccc1COCCC(F)(F)F
InChIInChI=1S/C11H13F4NO/c12-10-2-1-8(9(5-10)6-16)7-17-4-3-11(13,14)15/h1-2,5H,3-4,6-7,16H2
InChIKeyPDVIODFOHUDNJG-UHFFFAOYSA-N
MW251.22 g/mol
LogP2.75
Rot. Bonds5

About [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine

[5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine (PubChem CID 82956596) has the molecular formula C11H13F4NO and a molecular weight of 251.22 g/mol. Its IUPAC name is [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine
PubChem CID82956596
Molecular FormulaC11H13F4NO
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name[5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine
SMILESNCc1cc(F)ccc1COCCC(F)(F)F
InChIInChI=1S/C11H13F4NO/c12-10-2-1-8(9(5-10)6-16)7-17-4-3-11(13,14)15/h1-2,5H,3-4,6-7,16H2
InChIKeyPDVIODFOHUDNJG-UHFFFAOYSA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 52.75
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-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine?
The IUPAC name of [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine (CID 82956596) is [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine.
What is the SMILES notation for [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine?
The canonical SMILES for [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine is NCc1cc(F)ccc1COCCC(F)(F)F.
What is the InChIKey of [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine?
The InChIKey is PDVIODFOHUDNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO/c12-10-2-1-8(9(5-10)6-16)7-17-4-3-11(13,14)15/h1-2,5H,3-4,6-7,16H2.
What are the key properties of [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine?
[5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine has a molecular weight of 251.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(3,3,3-trifluoropropoxymethyl)phenyl]methanamine is sourced from PubChem (CID 82956596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).