3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine

C11H9F4NO — CID 81325837

IUPAC3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C11H9F4NO/c12-9-4-8(2-1-3-16)5-10(6-9)17-7-11(13,14)15/h4-6H,3,7,16H2
InChIKeyYAEIDKZFDHOODM-UHFFFAOYSA-N
MW247.19 g/mol
LogP2.08
Rot. Bonds2

About 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine

3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 81325837) has the molecular formula C11H9F4NO and a molecular weight of 247.19 g/mol. Its IUPAC name is 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
PubChem CID81325837
Molecular FormulaC11H9F4NO
Molecular Weight247.19 g/mol
Exact Mass247.06
IUPAC Name3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C11H9F4NO/c12-9-4-8(2-1-3-16)5-10(6-9)17-7-11(13,14)15/h4-6H,3,7,16H2
InChIKeyYAEIDKZFDHOODM-UHFFFAOYSA-N
XLogP2.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine (CID 81325837) is 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is YAEIDKZFDHOODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO/c12-9-4-8(2-1-3-16)5-10(6-9)17-7-11(13,14)15/h4-6H,3,7,16H2.
What are the key properties of 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 247.19 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 81325837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).