2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine

C13H14F3NO — CID 63320376

IUPAC2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine
SMILESCC#CCOc1ccc(CCN)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-2-3-8-18-12-5-4-10(6-7-17)9-11(12)13(14,15)16/h4-5,9H,6-8,17H2,1H3
InChIKeyREWGGLIGTGOINT-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.61
Rot. Bonds4

About 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine

2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 63320376) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine
PubChem CID63320376
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine
SMILESCC#CCOc1ccc(CCN)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-2-3-8-18-12-5-4-10(6-7-17)9-11(12)13(14,15)16/h4-5,9H,6-8,17H2,1H3
InChIKeyREWGGLIGTGOINT-UHFFFAOYSA-N
XLogP2.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-2-ynoxy-3-ethoxyphenyl)ethanamine
CID 62311006
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
2-[4-[(2S)-2-methoxypropoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 69293709
4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252400
2-[4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 63320243
3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanamide
CID 63320724
2-[4-[(5-bromothiophen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 63320770
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
2-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]ethanamine
CID 63320510
2-[3-(1,1-difluoroethyl)-4-methoxyphenyl]ethanamine
CID 84681003
2-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-N-ethylpropanamide
CID 63320637
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666

Frequently Asked Questions

What is the IUPAC name of 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine (CID 63320376) is 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine is CC#CCOc1ccc(CCN)cc1C(F)(F)F.
What is the InChIKey of 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is REWGGLIGTGOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-2-3-8-18-12-5-4-10(6-7-17)9-11(12)13(14,15)16/h4-5,9H,6-8,17H2,1H3.
What are the key properties of 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine?
2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 257.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 63320376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).