N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine

C12H10F3NO — CID 57223065

IUPACN-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
SMILESC#CCONC(=C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO/c1-3-7-17-16-9(2)10-5-4-6-11(8-10)12(13,14)15/h1,4-6,8,16H,2,7H2
InChIKeyHJUUEJTUWLYHML-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.83
Rot. Bonds4

About N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine

N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57223065) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
PubChem CID57223065
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC NameN-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
SMILESC#CCONC(=C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO/c1-3-7-17-16-9(2)10-5-4-6-11(8-10)12(13,14)15/h1,4-6,8,16H,2,7H2
InChIKeyHJUUEJTUWLYHML-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine (CID 57223065) is N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine is C#CCONC(=C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is HJUUEJTUWLYHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-3-7-17-16-9(2)10-5-4-6-11(8-10)12(13,14)15/h1,4-6,8,16H,2,7H2.
What are the key properties of N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine?
N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 241.21 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynoxy-1-[3-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57223065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).